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NCID-ZINC05582600

 MMsINC code: MMs02478222
Type: Neutral
Formula: C27H29ClN4O4
SMILES:   ClCC1c2c3c(cccc3)c(NCCN)cc2N(C1)C(=O)c1[nH]c2c(cc(OC)c(OC)c2
OC)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/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.006 g/mol  logS: -6.03225  SlogP: 4.7003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.021425  Sterimol/B1: 3.11129  Sterimol/B2: 3.74073  Sterimol/B3: 3.78189
  Sterimol/B4: 10.0084  Sterimol/L: 19.2392 
 
 Surface and Volume Properties
  Accessible surface: 803.952  Positive charged surface: 554.554  Negative charged surface: 232.86  Volume: 469.875
  Hydrophobic surface: 611.83  Hydrophilic surface: 192.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02478223
NCID-ZINC05582600