ENAMINE-ZINC03486664

MMsINC code: MMs01468820

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₃
• SMILES: O=C1N(CC(=O)NCCc2ncccc2)C(=O)NC12CCCCC2C
• InChI: InChI=1/C18H24N4O3/c1-13-6-2-4-9-18(13)16(24)22(17(25)21-18)12-15(23)20-11-8-14-7-3-5-10-19-14/h3,5,7,10,13H,2,4,6,8-9,11-12H2,1H3,(H,20,23)(H,21,25)/t13-,18-/m1/s1

Potential Energy
Epot(MMFF94)=41.8287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.415 g/mol
• logS: -2.60412
• SlogP: 1.24097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491738
• Sterimol/B1: 2.40825
• Sterimol/B2: 2.9223
• Sterimol/B3: 4.35217
• Sterimol/B4: 6.68153
• Sterimol/L: 17.7989

Surface and Volume Properties

• Accessible surface: 607.567
• Positive charged surface: 426.4
• Negative charged surface: 181.168
• Volume: 328.625
• Hydrophobic surface: 462.036
• Hydrophilic surface: 145.531

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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