MMsINC Database Search


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MMsINC code: MMs02660281

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(Nc1ccc(cc1)C1CCCCC1C)C

InChI:

InChI=1/C15H21NO/c1-11-5-3-4-6-15(11)13-7-9-14(10-8-13)16-12(2)17/h7-11,15H,3-6H2,1-2H3,(H,16,17)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8263 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -5.05753	SlogP: 3.9387	Reactive groups: 0

Topological Properties
Globularity: 0.0891438	Sterimol/B1: 2.24413	Sterimol/B2: 3.66632	Sterimol/B3: 3.9027
Sterimol/B4: 6.37356	Sterimol/L: 15.2767

Surface and Volume Properties
Accessible surface: 476.3	Positive charged surface: 333.198	Negative charged surface: 143.103	Volume: 249.125
Hydrophobic surface: 404.433	Hydrophilic surface: 71.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.