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CHEMDIV-ZINC06894875

 MMsINC code: MMs01056842
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)=145.248 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: 0.102765  Sterimol/B1: 3.37765  Sterimol/B2: 4.23481  Sterimol/B3: 5.0863
  Sterimol/B4: 7.4702  Sterimol/L: 15.0678 
 
 Surface and Volume Properties
  Accessible surface: 630.96  Positive charged surface: 430.229  Negative charged surface: 200.731  Volume: 384.625
  Hydrophobic surface: 583.662  Hydrophilic surface: 47.298
 
 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


MMs01056843
CHEMDIV-ZINC06894875