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COMGENEX-ZINC06769557

 MMsINC code: MMs01202945
Type: Ionized
Formula: C27H33N4O+
SMILES:   O=C(N(Cc1n(ncc1)-c1ccccc1)CC[NH+]1CCCC1)C1CCc2c(C1)cccc2
InChI:   InChI=1/C27H32N4O/c32-27(24-13-12-22-8-4-5-9-23(22)20-24)30(19-18-29-16-6-7-17-29)21-26-14-15-28-31(26)25-10-2-1-3-11-25/h1-5,8-11,14-15,24H,6-7,12-13,16-21H2/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.588 g/mol  logS: -4.44267  SlogP: 2.95104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144993  Sterimol/B1: 4.0652  Sterimol/B2: 5.04844  Sterimol/B3: 5.3285
  Sterimol/B4: 7.53873  Sterimol/L: 18.7828 
 
 Surface and Volume Properties
  Accessible surface: 746.493  Positive charged surface: 510.375  Negative charged surface: 236.118  Volume: 450.375
  Hydrophobic surface: 679.512  Hydrophilic surface: 66.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01202944
COMGENEX-ZINC06769557