BACHEM-ZINC04899729

MMsINC code: MMs00485256

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₃
• SMILES: O=C(NC(C(=O)Nc1cc2c(cc1)cccc2)C)C1N(CCC1)C(=O)C(N)C
• InChI: InChI=1/C21H26N4O3/c1-13(22)21(28)25-11-5-8-18(25)20(27)23-14(2)19(26)24-17-10-9-15-6-3-4-7-16(15)12-17/h3-4,6-7,9-10,12-14,18H,5,8,11,22H2,1-2H3,(H,23,27)(H,24,26)/t13-,14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=124.229 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.464 g/mol
• logS: -4.60216
• SlogP: 1.6212
• Reactive groups: 0

Topological Properties

• Globularity: 0.0467571
• Sterimol/B1: 2.44632
• Sterimol/B2: 3.67448
• Sterimol/B3: 4.9844
• Sterimol/B4: 5.84985
• Sterimol/L: 20.1041

Surface and Volume Properties

• Accessible surface: 668.44
• Positive charged surface: 429.052
• Negative charged surface: 227.898
• Volume: 372.25
• Hydrophobic surface: 491.653
• Hydrophilic surface: 176.787

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 1