BACHEM-ZINC02560834

MMsINC code: MMs00483947

• Type: Neutral
• Formula: C₂₁H₂₈N₄O₃
• SMILES: O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(NC(=O)C)CCCCN)C
• InChI: InChI=1/C21H28N4O3/c1-14(23-21(28)19(24-15(2)26)9-5-6-12-22)20(27)25-18-11-10-16-7-3-4-8-17(16)13-18/h3-4,7-8,10-11,13-14,19H,5-6,9,12,22H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)/t14-,19-/m0/s1

Potential Energy
Epot(MMFF94)=100.415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.48 g/mol
• logS: -4.44123
• SlogP: 1.9167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0495944
• Sterimol/B1: 2.32132
• Sterimol/B2: 2.49454
• Sterimol/B3: 4.94553
• Sterimol/B4: 9.77386
• Sterimol/L: 18.2671

Surface and Volume Properties

• Accessible surface: 716.335
• Positive charged surface: 474.648
• Negative charged surface: 230.771
• Volume: 383.75
• Hydrophobic surface: 530.205
• Hydrophilic surface: 186.13

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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