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NCID-ZINC05064711

 MMsINC code: MMs02436230
Type: Neutral
Formula: C24H37N3O
SMILES:   O=C(NCC(CCN(C)C)(CC)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C24H37N3O/c1-6-24(16-17-26(4)5,19-25-23(28)18-27(7-2)8-3)22-15-11-13-20-12-9-10-14-21(20)22/h9-15H,6-8,16-19H2,1-5H3,(H,25,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.58 g/mol  logS: -4.71388  SlogP: 3.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126286  Sterimol/B1: 2.03436  Sterimol/B2: 2.89832  Sterimol/B3: 6.28649
  Sterimol/B4: 9.23445  Sterimol/L: 17.3892 
 
 Surface and Volume Properties
  Accessible surface: 708.047  Positive charged surface: 522.131  Negative charged surface: 182.202  Volume: 418.125
  Hydrophobic surface: 613.493  Hydrophilic surface: 94.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02436231
NCID-ZINC05064711