ENAMINE-ZINC03464685

MMsINC code: MMs01458958

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₄
• SMILES: O=C1N(CC(=O)NC(=O)Nc2ccc(cc2C)C)C(=O)NC12CCCCC2C
• InChI: InChI=1/C20H26N4O4/c1-12-7-8-15(13(2)10-12)21-18(27)22-16(25)11-24-17(26)20(23-19(24)28)9-5-4-6-14(20)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,23,28)(H2,21,22,25,27)/t14-,20-/m0/s1

Potential Energy
Epot(MMFF94)=56.1151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.452 g/mol
• logS: -4.56675
• SlogP: 2.45224
• Reactive groups: 0

Topological Properties

• Globularity: 0.0444505
• Sterimol/B1: 2.4152
• Sterimol/B2: 3.8491
• Sterimol/B3: 3.94205
• Sterimol/B4: 6.76103
• Sterimol/L: 18.8306

Surface and Volume Properties

• Accessible surface: 651.107
• Positive charged surface: 437.141
• Negative charged surface: 213.967
• Volume: 364
• Hydrophobic surface: 481.433
• Hydrophilic surface: 169.674

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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