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ASINEX-ZINC01196161

 MMsINC code: MMs00230723
Type: Neutral
Formula: C21H25N2+
SMILES:   [NH2+](C(C)c1ccccc1)C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C21H24N2/c1-14-11-12-19-18(13-14)17-9-6-10-20(21(17)23-19)22-15(2)16-7-4-3-5-8-16/h3-5,7-8,11-13,15,20,22-23H,6,9-10H2,1-2H3/p+1/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.445 g/mol  logS: -4.70025  SlogP: 4.36929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822369  Sterimol/B1: 3.37198  Sterimol/B2: 3.88479  Sterimol/B3: 4.07333
  Sterimol/B4: 7.69455  Sterimol/L: 15.5311 
 
 Surface and Volume Properties
  Accessible surface: 585.253  Positive charged surface: 384.049  Negative charged surface: 196.309  Volume: 331.25
  Hydrophobic surface: 546.059  Hydrophilic surface: 39.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00230724
ASINEX-ZINC01196161