ENAMINE-ZINC06543579

MMsINC code: MMs01669944

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₂
• SMILES: O=C(N)c1ccc(NC(=O)CN2CCCC2c2n(ccc2)C)cc1
• InChI: InChI=1/C18H22N4O2/c1-21-10-2-4-15(21)16-5-3-11-22(16)12-17(23)20-14-8-6-13(7-9-14)18(19)24/h2,4,6-10,16H,3,5,11-12H2,1H3,(H2,19,24)(H,20,23)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=85.4005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.4 g/mol
• logS: -2.54741
• SlogP: 2.3543
• Reactive groups: 0

Topological Properties

• Globularity: 0.068239
• Sterimol/B1: 3.28101
• Sterimol/B2: 4.33273
• Sterimol/B3: 5.13388
• Sterimol/B4: 5.28045
• Sterimol/L: 17.9712

Surface and Volume Properties

• Accessible surface: 588.632
• Positive charged surface: 395.545
• Negative charged surface: 193.087
• Volume: 319.5
• Hydrophobic surface: 429.397
• Hydrophilic surface: 159.235

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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