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NCID-ZINC05582600

 MMsINC code: MMs02478223
Type: Ionized
Formula: C27H30ClN4O4+
SMILES:   ClCC1c2c3c(cccc3)c(NCC[NH3+])cc2N(C1)C(=O)c1[nH]c2c(cc(OC)c(
OC)c2OC)c1
InChI:   InChI=1/C27H29ClN4O4/c1-34-22-11-15-10-20(31-24(15)26(36-3)25(22)35-2)27(33)32-14-16(13-28)23-18-7-5-4-6-17(18)19(12-21(23)32)30-9-8-29/h4-7,10-12,16,30-31H,8-9,13-14,29H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.014 g/mol  logS: -6.00786  SlogP: 3.9835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07043  Sterimol/B1: 2.83337  Sterimol/B2: 4.26619  Sterimol/B3: 7.15391
  Sterimol/B4: 9.07606  Sterimol/L: 19.1406 
 
 Surface and Volume Properties
  Accessible surface: 827.526  Positive charged surface: 591.707  Negative charged surface: 220.876  Volume: 479.25
  Hydrophobic surface: 607.579  Hydrophilic surface: 219.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02478222
NCID-ZINC05582600