PUBCHEM-ZINC06096576

MMsINC code: MMs03542682

• Type: Neutral
• Formula: C₂₀H₃₀N₆O₄
• SMILES: OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(N)Cc1ccccc1)CCCN=C(N)N
• InChI: InChI=1/C20H30N6O4/c21-14(12-13-6-2-1-3-7-13)18(28)26-11-5-9-16(26)17(27)25-15(19(29)30)8-4-10-24-20(22)23/h1-3,6-7,14-16H,4-5,8-12,21H2,(H,25,27)(H,29,30)(H4,22,23,24)/t14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=74.9572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.498 g/mol
• logS: -2.62272
• SlogP: -0.82963
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901107
• Sterimol/B1: 3.77941
• Sterimol/B2: 5.12403
• Sterimol/B3: 5.1971
• Sterimol/B4: 6.96873
• Sterimol/L: 19.6166

Surface and Volume Properties

• Accessible surface: 732.6
• Positive charged surface: 509.435
• Negative charged surface: 223.165
• Volume: 399.75
• Hydrophobic surface: 416.347
• Hydrophilic surface: 316.253

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 0