MMsINC Database Search


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MMsINC code: MMs02625724

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O(CC)c1cc2NCC(c2cc1)(C)C

InChI:

InChI=1/C12H17NO/c1-4-14-9-5-6-10-11(7-9)13-8-12(10,2)3/h5-7,13H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9144 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.14634	SlogP: 2.7884	Reactive groups: 0

Topological Properties
Globularity: 0.0738515	Sterimol/B1: 3.62432	Sterimol/B2: 3.62716	Sterimol/B3: 3.79951
Sterimol/B4: 4.21537	Sterimol/L: 13.1551

Surface and Volume Properties
Accessible surface: 422.738	Positive charged surface: 311.073	Negative charged surface: 111.665	Volume: 209.125
Hydrophobic surface: 320.654	Hydrophilic surface: 102.084

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.