MMsINC Database Search


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MMsINC code: MMs02310771

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

OC(Cc1cccnc1)(CC)C

InChI:

InChI=1/C10H15NO/c1-3-10(2,12)7-9-5-4-6-11-8-9/h4-6,8,12H,3,7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1341 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -0.81542	SlogP: 1.78507	Reactive groups: 0

Topological Properties
Globularity: 0.124422	Sterimol/B1: 2.35635	Sterimol/B2: 3.50351	Sterimol/B3: 3.64047
Sterimol/B4: 3.92205	Sterimol/L: 12.3015

Surface and Volume Properties
Accessible surface: 366.646	Positive charged surface: 259.268	Negative charged surface: 107.378	Volume: 181
Hydrophobic surface: 284.757	Hydrophilic surface: 81.889

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