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NIH-ZINC04057901

 MMsINC code: MMs02529958
Type: Neutral
Formula: C26H31N5O4
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1C(N1CCN(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)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.565 g/mol  logS: -4.80986  SlogP: 2.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112432  Sterimol/B1: 2.5176  Sterimol/B2: 3.30746  Sterimol/B3: 5.30168
  Sterimol/B4: 14.9297  Sterimol/L: 17.3865 
 
 Surface and Volume Properties
  Accessible surface: 767.384  Positive charged surface: 531.093  Negative charged surface: 236.29  Volume: 452.25
  Hydrophobic surface: 573.879  Hydrophilic surface: 193.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02529959
NIH-ZINC04057901