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COMGENEX-ZINC04239501

 MMsINC code: MMs01130834
Type: Ionized
Formula: C22H40N3O+
SMILES:   O=C(N(CC=1C2CC(CC=1)C2(C)C)CCN1CC[NH2+]CC1)CC(C)(C)C
InChI:   InChI=1/C22H39N3O/c1-21(2,3)15-20(26)25(13-12-24-10-8-23-9-11-24)16-17-6-7-18-14-19(17)22(18,4)5/h6,18-19,23H,7-16H2,1-5H3/p+1/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=91.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.582 g/mol  logS: -4.41679  SlogP: 2.1226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13759  Sterimol/B1: 2.46474  Sterimol/B2: 3.94739  Sterimol/B3: 5.27238
  Sterimol/B4: 10.7836  Sterimol/L: 14.8608 
 
 Surface and Volume Properties
  Accessible surface: 682.234  Positive charged surface: 518.811  Negative charged surface: 101.392  Volume: 410.125
  Hydrophobic surface: 524.485  Hydrophilic surface: 157.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01130833
COMGENEX-ZINC04239501