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NIH-ZINC04057901

 MMsINC code: MMs02529959
Type: Ionized
Formula: C26H32N5O4+
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1C([NH+]1CCN(CC1)c1ccccc1)c1ccc(cc1)C(
OC)=O
InChI:   InChI=1/C26H31N5O4/c1-3-13-31-23(27)21(24(32)28-26(31)34)22(18-9-11-19(12-10-18)25(33)35-2)30-16-14-29(15-17-30)20-7-5-4-6-8-20/h4-12,22H,3,13-17,27H2,1-2H3,(H,28,32,34)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.573 g/mol  logS: -4.78547  SlogP: 1.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108559  Sterimol/B1: 2.49064  Sterimol/B2: 3.31982  Sterimol/B3: 5.83687
  Sterimol/B4: 14.3363  Sterimol/L: 18.0501 
 
 Surface and Volume Properties
  Accessible surface: 782.919  Positive charged surface: 554.805  Negative charged surface: 228.114  Volume: 465
  Hydrophobic surface: 579.043  Hydrophilic surface: 203.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs02529958
NIH-ZINC04057901