BACHEM-ZINC02384979

MMsINC code: MMs00482934

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₃
• SMILES: OC(=O)C(NC(=O)C(N)CCCCN)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=62.9688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.404 g/mol
• logS: -1.86625
• SlogP: 0.73607
• Reactive groups: 0

Topological Properties

• Globularity: 0.107887
• Sterimol/B1: 2.34211
• Sterimol/B2: 3.37444
• Sterimol/B3: 5.7997
• Sterimol/B4: 9.53627
• Sterimol/L: 15.949

Surface and Volume Properties

• Accessible surface: 600.375
• Positive charged surface: 406.454
• Negative charged surface: 191.124
• Volume: 323.125
• Hydrophobic surface: 327.528
• Hydrophilic surface: 272.847

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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