PUBCHEM-ZINC06442638

MMsINC code: MMs03732628

• Type: Neutral
• Formula: C₁₈H₂₈N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)Cc1ccccc1)C
• InChI: InChI=1/C18H28N6O4/c1-11(17(27)28)23-16(26)14(10-12-6-3-2-4-7-12)24-15(25)13(19)8-5-9-22-18(20)21/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)/t11-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=57.5735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.46 g/mol
• logS: -2.50354
• SlogP: -1.31593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0720136
• Sterimol/B1: 2.05391
• Sterimol/B2: 3.82662
• Sterimol/B3: 5.64285
• Sterimol/B4: 7.73999
• Sterimol/L: 19.7435

Surface and Volume Properties

• Accessible surface: 690.699
• Positive charged surface: 459.824
• Negative charged surface: 230.874
• Volume: 372.625
• Hydrophobic surface: 328.709
• Hydrophilic surface: 361.99

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0