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CHEMDIV-ZINC06894876

 MMsINC code: MMs01056844
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1N(c2c(cccc2)C12N1C(CC2C(=O)Nc2cc(cc(c2)C)C)CCC1)C
InChI:   InChI=1/C24H27N3O2/c1-15-11-16(2)13-17(12-15)25-22(28)20-14-18-7-6-10-27(18)24(20)19-8-4-5-9-21(19)26(3)23(24)29/h4-5,8-9,11-13,18,20H,6-7,10,14H2,1-3H3,(H,25,28)/t18-,20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.10501  SlogP: 3.90964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176121  Sterimol/B1: 3.99907  Sterimol/B2: 4.60813  Sterimol/B3: 4.74288
  Sterimol/B4: 7.03549  Sterimol/L: 14.5369 
 
 Surface and Volume Properties
  Accessible surface: 628.466  Positive charged surface: 446.021  Negative charged surface: 182.445  Volume: 385.125
  Hydrophobic surface: 574.245  Hydrophilic surface: 54.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056845
CHEMDIV-ZINC06894876