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ENAMINE-ZINC06787048

 MMsINC code: MMs01696977
Type: Neutral
Formula: C21H28N3O3+
SMILES:   O(C(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1)C1CCC[NH+](C1)CC
InChI:   InChI=1/C21H27N3O3/c1-2-23-11-6-7-16(14-23)27-21(26)15-9-10-17-18(13-15)22-19-8-4-3-5-12-24(19)20(17)25/h9-10,13,16H,2-8,11-12,14H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -3.85635  SlogP: 1.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308576  Sterimol/B1: 2.5061  Sterimol/B2: 3.6876  Sterimol/B3: 4.44864
  Sterimol/B4: 4.81241  Sterimol/L: 20.4278 
 
 Surface and Volume Properties
  Accessible surface: 650.059  Positive charged surface: 485.981  Negative charged surface: 164.079  Volume: 365.75
  Hydrophobic surface: 529.285  Hydrophilic surface: 120.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01696978
ENAMINE-ZINC06787048