MMsINC Database Search


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MMsINC code: MMs00083550

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(N1CCC(CC1)C)c1ccccc1NC(=O)c1ccccc1C

InChI:

InChI=1/C21H24N2O2/c1-15-11-13-23(14-12-15)21(25)18-9-5-6-10-19(18)22-20(24)17-8-4-3-7-16(17)2/h3-10,15H,11-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.842 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.1383	SlogP: 4.11942	Reactive groups: 0

Topological Properties
Globularity: 0.0679009	Sterimol/B1: 3.49231	Sterimol/B2: 3.8489	Sterimol/B3: 5.89459
Sterimol/B4: 6.15158	Sterimol/L: 15.3966

Surface and Volume Properties
Accessible surface: 600.876	Positive charged surface: 392.625	Negative charged surface: 208.251	Volume: 338.5
Hydrophobic surface: 540.353	Hydrophilic surface: 60.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.