MMsINC Database Search


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MMsINC code: MMs01973342

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C(NC(=O)N1CCCCCC1)c1ccccc1

InChI:

InChI=1/C14H18N2O2/c17-13(12-8-4-3-5-9-12)15-14(18)16-10-6-1-2-7-11-16/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3566 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.60947	SlogP: 2.4124	Reactive groups: 0

Topological Properties
Globularity: 0.0628224	Sterimol/B1: 3.27217	Sterimol/B2: 3.34114	Sterimol/B3: 3.35565
Sterimol/B4: 5.1117	Sterimol/L: 14.1997

Surface and Volume Properties
Accessible surface: 463.914	Positive charged surface: 302.516	Negative charged surface: 161.398	Volume: 242.875
Hydrophobic surface: 401.251	Hydrophilic surface: 62.663

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.