CHEMDIV-ZINC06919938

MMsINC code: MMs01062979

• Type: Neutral
• Formula: C₂₀H₃₂N₄O₂
• SMILES: O=C1Nc2cc(ccc2NC1C(C)C)C(=O)NCC(CN(CC)CC)C
• InChI: InChI=1/C20H32N4O2/c1-6-24(7-2)12-14(5)11-21-19(25)15-8-9-16-17(10-15)23-20(26)18(22-16)13(3)4/h8-10,13-14,18,22H,6-7,11-12H2,1-5H3,(H,21,25)(H,23,26)/t14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=96.1627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.502 g/mol
• logS: -3.365
• SlogP: 2.7829
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424968
• Sterimol/B1: 2.54888
• Sterimol/B2: 3.10521
• Sterimol/B3: 5.09642
• Sterimol/B4: 5.57148
• Sterimol/L: 20.4496

Surface and Volume Properties

• Accessible surface: 669.007
• Positive charged surface: 466.347
• Negative charged surface: 202.66
• Volume: 373.375
• Hydrophobic surface: 445.38
• Hydrophilic surface: 223.627

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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