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NCID-ZINC01729528

 MMsINC code: MMs02352630
Type: Neutral
Formula: C23H29N3
SMILES:   n1c2c(cccc2)c(cc1-c1ccccc1)CNCCCN(CC)CC
InChI:   InChI=1/C23H29N3/c1-3-26(4-2)16-10-15-24-18-20-17-23(19-11-6-5-7-12-19)25-22-14-9-8-13-21(20)22/h5-9,11-14,17,24H,3-4,10,15-16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.506 g/mol  logS: -4.86318  SlogP: 4.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579705  Sterimol/B1: 3.33637  Sterimol/B2: 3.43702  Sterimol/B3: 4.86459
  Sterimol/B4: 9.57987  Sterimol/L: 18.3068 
 
 Surface and Volume Properties
  Accessible surface: 683.775  Positive charged surface: 452.973  Negative charged surface: 220.338  Volume: 378.25
  Hydrophobic surface: 600.13  Hydrophilic surface: 83.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02352631
NCID-ZINC01729528