MMsINC Database Search


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MMsINC code: MMs02323586

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

OC(Cc1ncc(cc1)CC)(CCC)C

InChI:

InChI=1/C13H21NO/c1-4-8-13(3,15)9-12-7-6-11(5-2)10-14-12/h6-7,10,15H,4-5,8-9H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5208 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -2.15925	SlogP: 2.73754	Reactive groups: 0

Topological Properties
Globularity: 0.113119	Sterimol/B1: 2.03927	Sterimol/B2: 3.53438	Sterimol/B3: 3.84787
Sterimol/B4: 6.83927	Sterimol/L: 13.277

Surface and Volume Properties
Accessible surface: 456.968	Positive charged surface: 328.502	Negative charged surface: 128.466	Volume: 233.125
Hydrophobic surface: 365.251	Hydrophilic surface: 91.717

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.