MMsINC Database Search


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MMsINC code: MMs03389003

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(NC)Cc1ccc(cc1)C

InChI:

InChI=1/C10H13NO/c1-8-3-5-9(6-4-8)7-10(12)11-2/h3-6H,7H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3379 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.0664	SlogP: 1.28349	Reactive groups: 0

Topological Properties
Globularity: 0.0921067	Sterimol/B1: 2.44483	Sterimol/B2: 3.61575	Sterimol/B3: 3.6212
Sterimol/B4: 3.89997	Sterimol/L: 13.315

Surface and Volume Properties
Accessible surface: 391.905	Positive charged surface: 278.243	Negative charged surface: 113.661	Volume: 177.875
Hydrophobic surface: 341.447	Hydrophilic surface: 50.458

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