PUBCHEM-ZINC06136153

MMsINC code: MMs03556494

• Type: Neutral
• Formula: C₂₃H₂₈N₄O₃
• SMILES: O(CCCNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)NC1CCCC1)\C#N)C
• InChI: InChI=1/C23H28N4O3/c1-30-12-6-11-25-22(28)16-27-15-18(20-9-4-5-10-21(20)27)13-17(14-24)23(29)26-19-7-2-3-8-19/h4-5,9-10,13,15,19H,2-3,6-8,11-12,16H2,1H3,(H,25,28)(H,26,29)/b17-13-

Potential Energy
Epot(MMFF94)=72.0117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.502 g/mol
• logS: -4.0806
• SlogP: 3.02618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638088
• Sterimol/B1: 3.75599
• Sterimol/B2: 4.07451
• Sterimol/B3: 4.98641
• Sterimol/B4: 10.4566
• Sterimol/L: 19.5416

Surface and Volume Properties

• Accessible surface: 751.984
• Positive charged surface: 530.343
• Negative charged surface: 216.901
• Volume: 407.875
• Hydrophobic surface: 604.003
• Hydrophilic surface: 147.981

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1