MMsINC Database Search


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MMsINC code: MMs02144682

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(CCc1ccccc1)C)C

InChI:

InChI=1/C12H17NO/c1-10(13-11(2)14)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7104 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.12882	SlogP: 2.14377	Reactive groups: 0

Topological Properties
Globularity: 0.0884717	Sterimol/B1: 2.4412	Sterimol/B2: 2.51651	Sterimol/B3: 4.11948
Sterimol/B4: 5.99857	Sterimol/L: 13.8254

Surface and Volume Properties
Accessible surface: 442.744	Positive charged surface: 275.839	Negative charged surface: 166.905	Volume: 211.625
Hydrophobic surface: 378.511	Hydrophilic surface: 64.233

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

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Ions/Tautomers related molecules: no related molecules available.