ENAMINE-ZINC06578510

MMsINC code: MMs01676187

• Type: Neutral
• Formula: C₂₃H₂₇N₄O₃+
• SMILES: O1CCCC1CN(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)Nc1cccc(C)c1C
• InChI: InChI=1/C23H26N4O3/c1-16-7-5-9-19(17(16)2)25-22(28)15-27(13-18-8-6-12-30-18)23(29)20-14-26-11-4-3-10-21(26)24-20/h3-5,7,9-11,14,18H,6,8,12-13,15H2,1-2H3,(H,25,28)/p+1/t18-/m0/s1

Potential Energy
Epot(MMFF94)=88.253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.494 g/mol
• logS: -4.11023
• SlogP: 2.67644
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864413
• Sterimol/B1: 3.34337
• Sterimol/B2: 3.75557
• Sterimol/B3: 4.15375
• Sterimol/B4: 9.73129
• Sterimol/L: 15.6766

Surface and Volume Properties

• Accessible surface: 664.397
• Positive charged surface: 466.382
• Negative charged surface: 198.015
• Volume: 401.625
• Hydrophobic surface: 554.843
• Hydrophilic surface: 109.554

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

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