MMsINC Database Search


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MMsINC code: MMs02323583

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OC(Cc1ncc(cc1)CC)(CC)CC

InChI:

InChI=1/C13H21NO/c1-4-11-7-8-12(14-10-11)9-13(15,5-2)6-3/h7-8,10,15H,4-6,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0028 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -1.8458	SlogP: 2.73754	Reactive groups: 0

Topological Properties
Globularity: 0.113153	Sterimol/B1: 3.09677	Sterimol/B2: 3.38205	Sterimol/B3: 4.36183
Sterimol/B4: 5.50878	Sterimol/L: 14.0297

Surface and Volume Properties
Accessible surface: 454.038	Positive charged surface: 325.734	Negative charged surface: 128.304	Volume: 232.25
Hydrophobic surface: 358.018	Hydrophilic surface: 96.02

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.