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ANALYTICONDISCOVERY-ZINC08299520

 MMsINC code: MMs00040932
Type: Ionized
Formula: C23H39N6O4+
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)C1CC[NH2+]CC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H38N6O4/c30-20-18(7-4-10-25-20)27-21(31)19-15-28(22(32)16-8-11-24-12-9-16)13-14-29(19)23(33)26-17-5-2-1-3-6-17/h16-19,24H,1-15H2,(H,25,30)(H,26,33)(H,27,31)/p+1/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=47.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.603 g/mol  logS: -2.13383  SlogP: -1.0903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628789  Sterimol/B1: 2.20207  Sterimol/B2: 3.52448  Sterimol/B3: 3.60544
  Sterimol/B4: 13.4312  Sterimol/L: 17.6799 
 
 Surface and Volume Properties
  Accessible surface: 766.159  Positive charged surface: 636.689  Negative charged surface: 129.47  Volume: 453.125
  Hydrophobic surface: 576.632  Hydrophilic surface: 189.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00040931
ANALYTICONDISCOVERY-ZINC08299520