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ANALYTICONDISCOVERY-ZINC04277891

 MMsINC code: MMs00035431
Type: Neutral
Formula: C27H45N5O4
SMILES:   O=C(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C1CCNCC1)C1CCCCC1
InChI:   InChI=1/C27H45N5O4/c28-24(33)22(17-19-7-3-1-4-8-19)30-25(34)23-18-31(26(35)21-11-13-29-14-12-21)15-16-32(23)27(36)20-9-5-2-6-10-20/h19-23,29H,1-18H2,(H2,28,33)(H,30,34)/t22-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=143.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.688 g/mol  logS: -5.25703  SlogP: 1.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653486  Sterimol/B1: 3.28129  Sterimol/B2: 4.57867  Sterimol/B3: 4.84738
  Sterimol/B4: 11.1823  Sterimol/L: 16.8967 
 
 Surface and Volume Properties
  Accessible surface: 800.875  Positive charged surface: 652.557  Negative charged surface: 148.318  Volume: 499.625
  Hydrophobic surface: 636.245  Hydrophilic surface: 164.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00035432
ANALYTICONDISCOVERY-ZINC04277891