COMGENEX-ZINC06777188

MMsINC code: MMs01209512

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₃
• SMILES: O1CC(N(C(=O)c2cc(ccc2)C)C12CCC(CC2)C)C(=O)NCCC
• InChI: InChI=1/C21H30N2O3/c1-4-12-22-19(24)18-14-26-21(10-8-15(2)9-11-21)23(18)20(25)17-7-5-6-16(3)13-17/h5-7,13,15,18H,4,8-12,14H2,1-3H3,(H,22,24)/t15-,18-,21+/m1/s1

Potential Energy
Epot(MMFF94)=123.892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.482 g/mol
• logS: -4.93429
• SlogP: 3.26862
• Reactive groups: 0

Topological Properties

• Globularity: 0.0978029
• Sterimol/B1: 2.12269
• Sterimol/B2: 2.89297
• Sterimol/B3: 4.97968
• Sterimol/B4: 10.9956
• Sterimol/L: 15.3921

Surface and Volume Properties

• Accessible surface: 615.898
• Positive charged surface: 436.11
• Negative charged surface: 179.788
• Volume: 363.5
• Hydrophobic surface: 527.305
• Hydrophilic surface: 88.593

Pharmacophoric Properties

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