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CHEMSTAR-ZINC03154731

 MMsINC code: MMs01084573
Type: Neutral
Formula: C29H33N3
SMILES:   n1(c2c(cccc2)cc1)CCCCN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C29H33N3/c1-3-12-26(13-4-1)29(27-14-5-2-6-15-27)32-23-21-30(22-24-32)18-9-10-19-31-20-17-25-11-7-8-16-28(25)31/h1-8,11-17,20,29H,9-10,18-19,21-24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.604 g/mol  logS: -5.45275  SlogP: 6.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646037  Sterimol/B1: 2.097  Sterimol/B2: 3.18789  Sterimol/B3: 5.5932
  Sterimol/B4: 9.02316  Sterimol/L: 20.6104 
 
 Surface and Volume Properties
  Accessible surface: 770.496  Positive charged surface: 507.022  Negative charged surface: 257.397  Volume: 454.125
  Hydrophobic surface: 752.641  Hydrophilic surface: 17.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01084574
CHEMSTAR-ZINC03154731