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NCID-ZINC01634359

 MMsINC code: MMs02278411
Type: Ionized
Formula: C23H32N7O3+
SMILES:   O(C)c1ccc(cc1)CC([NH3+])C(=O)N1CC(CC(n2c3ncnc(N(C)C)c3nc2)C1
)CO
InChI:   InChI=1/C23H31N7O3/c1-28(2)21-20-22(26-13-25-21)30(14-27-20)17-8-16(12-31)10-29(11-17)23(32)19(24)9-15-4-6-18(33-3)7-5-15/h4-7,13-14,16-17,19,31H,8-12,24H2,1-3H3/p+1/t16-,17+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.555 g/mol  logS: -3.44232  SlogP: 0.23147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594017  Sterimol/B1: 2.62765  Sterimol/B2: 2.63559  Sterimol/B3: 5.72559
  Sterimol/B4: 7.81804  Sterimol/L: 22.8115 
 
 Surface and Volume Properties
  Accessible surface: 755.246  Positive charged surface: 635.417  Negative charged surface: 119.828  Volume: 441.375
  Hydrophobic surface: 555.864  Hydrophilic surface: 199.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02278410
NCID-ZINC01634359