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CHEMBRIDGE-ZINC01053085

 MMsINC code: MMs00653513
Type: Ionized
Formula: C25H30N5O2+
SMILES:   O(C)c1ccc(cc1)C1N(N=C(C1)c1[nH]c2c(n1)cccc2)C(=O)CC[NH+]1CCC
CC1
InChI:   InChI=1/C25H29N5O2/c1-32-19-11-9-18(10-12-19)23-17-22(25-26-20-7-3-4-8-21(20)27-25)28-30(23)24(31)13-16-29-14-5-2-6-15-29/h3-4,7-12,23H,2,5-6,13-17H2,1H3,(H,26,27)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.548 g/mol  logS: -4.57319  SlogP: 2.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129986  Sterimol/B1: 2.18943  Sterimol/B2: 2.51443  Sterimol/B3: 6.90827
  Sterimol/B4: 13.9811  Sterimol/L: 17.7168 
 
 Surface and Volume Properties
  Accessible surface: 771.581  Positive charged surface: 562.296  Negative charged surface: 209.285  Volume: 431.5
  Hydrophobic surface: 670.137  Hydrophilic surface: 101.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00653512
CHEMBRIDGE-ZINC01053085