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PUBCHEM-ZINC03873382

 MMsINC code: MMs03081889
Type: Ionized
Formula: C17H24N7O5+
SMILES:   O=C1N(C)C(=O)NC(C1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)N1CCCC1C(=O)
N
InChI:   InChI=1/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/p+1/t10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.57662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.423 g/mol  logS: -1.54862  SlogP: -2.72733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922979  Sterimol/B1: 2.49008  Sterimol/B2: 4.93957  Sterimol/B3: 4.96991
  Sterimol/B4: 5.81049  Sterimol/L: 16.1933 
 
 Surface and Volume Properties
  Accessible surface: 608.817  Positive charged surface: 480.653  Negative charged surface: 128.165  Volume: 361.75
  Hydrophobic surface: 316.784  Hydrophilic surface: 292.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03081888
PUBCHEM-ZINC03873382