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CHEMDIV-ZINC06749702

 MMsINC code: MMs01012423
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C1N(N=C(n2c1cc1cc(ccc12)C)C)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C21H26N4O2/c1-13-8-9-18-16(10-13)11-19-21(27)24(23-15(3)25(18)19)12-20(26)22-17-7-5-4-6-14(17)2/h8-11,14,17H,4-7,12H2,1-3H3,(H,22,26)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -4.83145  SlogP: 3.28192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379344  Sterimol/B1: 3.03453  Sterimol/B2: 3.62973  Sterimol/B3: 4.34906
  Sterimol/B4: 5.94064  Sterimol/L: 19.0793 
 
 Surface and Volume Properties
  Accessible surface: 647.408  Positive charged surface: 415.825  Negative charged surface: 225.593  Volume: 362.875
  Hydrophobic surface: 537.963  Hydrophilic surface: 109.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.