NCID-ZINC01607115

MMsINC code: MMs02258941

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄
• SMILES: OC(=O)C(NC(=O)CCNC(=O)C(N)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C18H27N3O4/c1-12(2)10-15(18(24)25)21-16(22)8-9-20-17(23)14(19)11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=68.2543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.431 g/mol
• logS: -2.89359
• SlogP: 0.67817
• Reactive groups: 0

Topological Properties

• Globularity: 0.052752
• Sterimol/B1: 2.19175
• Sterimol/B2: 3.79276
• Sterimol/B3: 4.57648
• Sterimol/B4: 6.76054
• Sterimol/L: 19.7566

Surface and Volume Properties

• Accessible surface: 665.12
• Positive charged surface: 428.511
• Negative charged surface: 236.609
• Volume: 346.5
• Hydrophobic surface: 417.89
• Hydrophilic surface: 247.23

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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