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NCID-ZINC05217713

 MMsINC code: MMs02450018
Type: Ionized
Formula: C22H30N7O3+
SMILES:   O(C)c1ccc(cc1)CC([NH3+])C(=O)N1CC(n2c3ncnc(N(C)C)c3nc2)CC1CO
InChI:   InChI=1/C22H29N7O3/c1-27(2)20-19-21(25-12-24-20)29(13-26-19)15-9-16(11-30)28(10-15)22(31)18(23)8-14-4-6-17(32-3)7-5-14/h4-7,12-13,15-16,18,30H,8-11,23H2,1-3H3/p+1/t15-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.528 g/mol  logS: -3.36599  SlogP: -0.01613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669789  Sterimol/B1: 2.75068  Sterimol/B2: 4.01618  Sterimol/B3: 4.45662
  Sterimol/B4: 11.4576  Sterimol/L: 17.9548 
 
 Surface and Volume Properties
  Accessible surface: 742.142  Positive charged surface: 612.744  Negative charged surface: 129.398  Volume: 427.5
  Hydrophobic surface: 562.387  Hydrophilic surface: 179.755
 
 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: 1
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Parent related molecule:


MMs02450017
NCID-ZINC05217713