ENAMINE-ZINC04057987

MMsINC code: MMs01530952

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=36.5131 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: 0.0392294
• Sterimol/B1: 2.12575
• Sterimol/B2: 3.29075
• Sterimol/B3: 4.5446
• Sterimol/B4: 6.77158
• Sterimol/L: 18.4884

Surface and Volume Properties

• Accessible surface: 609.739
• Positive charged surface: 418.638
• Negative charged surface: 191.102
• Volume: 331.75
• Hydrophobic surface: 464.522
• Hydrophilic surface: 145.217

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