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PUBCHEM-ZINC06417931

 MMsINC code: MMs03719105
Type: Neutral
Formula: C25H31N3O2
SMILES:   O(CCN(CC)CC)c1cc2c(cc1OC)CCNC2c1cc2c(cc1)cncc2
InChI:   InChI=1/C25H31N3O2/c1-4-28(5-2)12-13-30-24-16-22-19(15-23(24)29-3)9-11-27-25(22)20-6-7-21-17-26-10-8-18(21)14-20/h6-8,10,14-17,25,27H,4-5,9,11-13H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -4.34996  SlogP: 4.29457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120344  Sterimol/B1: 3.87725  Sterimol/B2: 4.26309  Sterimol/B3: 6.29124
  Sterimol/B4: 9.02641  Sterimol/L: 15.8716 
 
 Surface and Volume Properties
  Accessible surface: 702.739  Positive charged surface: 548.41  Negative charged surface: 149.047  Volume: 417.125
  Hydrophobic surface: 619.85  Hydrophilic surface: 82.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03719106
PUBCHEM-ZINC06417931