PUBCHEM-ZINC06379959

MMsINC code: MMs03693363

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₄
• SMILES: O(CCC)c1cc(ccc1)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1cccnc1
• InChI: InChI=1/C24H29N3O4/c1-4-14-31-19-10-5-8-17(15-19)22(28)20-21(18-9-6-11-25-16-18)27(24(30)23(20)29)13-7-12-26(2)3/h5-6,8-11,15-16,20-21H,4,7,12-14H2,1-3H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=86.1041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.513 g/mol
• logS: -3.18182
• SlogP: 2.8691
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680881
• Sterimol/B1: 3.9312
• Sterimol/B2: 4.20059
• Sterimol/B3: 5.6727
• Sterimol/B4: 9.1971
• Sterimol/L: 20.7288

Surface and Volume Properties

• Accessible surface: 748.869
• Positive charged surface: 526.187
• Negative charged surface: 222.682
• Volume: 418.125
• Hydrophobic surface: 608.163
• Hydrophilic surface: 140.706

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• 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