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PUBCHEM-ZINC05925951

 MMsINC code: MMs03446618
Type: Neutral
Formula: C20H29N6O2+
SMILES:   O=C1NC(=O)N(c2[nH]c([n+](c12)Cc1ccc(cc1)C)NCCN(CC)CC)C
InChI:   InChI=1/C20H28N6O2/c1-5-25(6-2)12-11-21-19-22-17-16(18(27)23-20(28)24(17)4)26(19)13-15-9-7-14(3)8-10-15/h7-10H,5-6,11-13H2,1-4H3,(H2,21,22,23,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.492 g/mol  logS: -3.96226  SlogP: 1.97862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897942  Sterimol/B1: 2.83436  Sterimol/B2: 4.66758  Sterimol/B3: 4.94855
  Sterimol/B4: 9.35895  Sterimol/L: 15.0266 
 
 Surface and Volume Properties
  Accessible surface: 683.025  Positive charged surface: 500.877  Negative charged surface: 182.148  Volume: 383.625
  Hydrophobic surface: 487.676  Hydrophilic surface: 195.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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


MMs03446619
PUBCHEM-ZINC05925951