ACROSORGANICS-ZINC04261917

MMsINC code: MMs00017010

• Type: Neutral
• Formula: C₁₄H₂₄N₆O₄
• SMILES: OC(=O)CNC(=O)C(NC(=O)C(N)Cc1[nH]cnc1)CCCCN
• InChI: InChI=1/C14H24N6O4/c15-4-2-1-3-11(14(24)18-7-12(21)22)20-13(23)10(16)5-9-6-17-8-19-9/h6,8,10-11H,1-5,7,15-16H2,(H,17,19)(H,18,24)(H,20,23)(H,21,22)/t10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=61.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.384 g/mol
• logS: -0.50606
• SlogP: -1.90593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0913144
• Sterimol/B1: 3.84245
• Sterimol/B2: 3.95073
• Sterimol/B3: 6.61378
• Sterimol/B4: 8.01783
• Sterimol/L: 15.4088

Surface and Volume Properties

• Accessible surface: 634.71
• Positive charged surface: 481.145
• Negative charged surface: 153.566
• Volume: 318
• Hydrophobic surface: 303.266
• Hydrophilic surface: 331.444

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0