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CHEMDIV-ZINC06752412

 MMsINC code: MMs01015622
Type: Neutral
Formula: C21H25N5O3
SMILES:   Oc1nncc2c1n(c1c2cccc1)C(CC)C(=O)NCCCN1CCCC1=O
InChI:   InChI=1/C21H25N5O3/c1-2-16(20(28)22-10-6-12-25-11-5-9-18(25)27)26-17-8-4-3-7-14(17)15-13-23-24-21(29)19(15)26/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3,(H,22,28)(H,24,29)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -3.30189  SlogP: 2.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079761  Sterimol/B1: 2.50842  Sterimol/B2: 4.50232  Sterimol/B3: 6.39547
  Sterimol/B4: 6.61678  Sterimol/L: 18.6799 
 
 Surface and Volume Properties
  Accessible surface: 668.385  Positive charged surface: 437.175  Negative charged surface: 220.405  Volume: 375.375
  Hydrophobic surface: 499.553  Hydrophilic surface: 168.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.