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CHEMDIV-ZINC02499033

 MMsINC code: MMs00882089
Type: Ionized
Formula: C27H35N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCC[NH+](CCC)CCC)c1c2c([nH]c1)ccc
c2
InChI:   InChI=1/C27H34N4O2/c1-4-15-31(16-5-2)17-14-28-26(32)24-20-11-6-7-12-21(20)27(33)30(3)25(24)22-18-29-23-13-9-8-10-19(22)23/h6-13,18,24-25,29H,4-5,14-17H2,1-3H3,(H,28,32)/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.603 g/mol  logS: -4.64528  SlogP: 2.995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221883  Sterimol/B1: 4.80284  Sterimol/B2: 5.33763  Sterimol/B3: 5.78962
  Sterimol/B4: 8.45594  Sterimol/L: 16.3324 
 
 Surface and Volume Properties
  Accessible surface: 706.268  Positive charged surface: 509.217  Negative charged surface: 195.117  Volume: 465.875
  Hydrophobic surface: 578.172  Hydrophilic surface: 128.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00882088
CHEMDIV-ZINC02499033