MMsINC Database Search


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MMsINC code: MMs02384241

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

Oc1ccc(cc1)CCC1CCNc2c1cccc2

InChI:

InChI=1/C17H19NO/c19-15-9-6-13(7-10-15)5-8-14-11-12-18-17-4-2-1-3-16(14)17/h1-4,6-7,9-10,14,18-19H,5,8,11-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7741 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.73763	SlogP: 3.92417	Reactive groups: 0

Topological Properties
Globularity: 0.0751255	Sterimol/B1: 2.5375	Sterimol/B2: 3.6132	Sterimol/B3: 3.63997
Sterimol/B4: 7.5218	Sterimol/L: 15.2854

Surface and Volume Properties
Accessible surface: 504.35	Positive charged surface: 335.989	Negative charged surface: 168.362	Volume: 265.375
Hydrophobic surface: 416.671	Hydrophilic surface: 87.679

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