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NCID-ZINC05046376

 MMsINC code: MMs02431851
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C1NC(N(C)C12CCN(CC2)CCCC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H29N3O2/c1-26-22(20-11-6-3-7-12-20)25-23(29)24(26)14-17-27(18-15-24)16-8-13-21(28)19-9-4-2-5-10-19/h2-7,9-12,22H,8,13-18H2,1H3,(H,25,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.09168  SlogP: 3.34  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475399  Sterimol/B1: 1.969  Sterimol/B2: 4.03226  Sterimol/B3: 4.54349
  Sterimol/B4: 7.90623  Sterimol/L: 20.2655 
 
 Surface and Volume Properties
  Accessible surface: 674.998  Positive charged surface: 457.389  Negative charged surface: 217.609  Volume: 394.875
  Hydrophobic surface: 593.379  Hydrophilic surface: 81.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs02431852
NCID-ZINC05046376