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MMsINC code: MMs02855254

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O(C)c1cc(-c2ccccc2)c(cc1)CCN

InChI:

InChI=1/C15H17NO/c1-17-14-8-7-13(9-10-16)15(11-14)12-5-3-2-4-6-12/h2-8,11H,9-10,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3943 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.58803	SlogP: 2.86337	Reactive groups: 0

Topological Properties
Globularity: 0.113517	Sterimol/B1: 3.1369	Sterimol/B2: 3.57641	Sterimol/B3: 3.71682
Sterimol/B4: 5.86998	Sterimol/L: 13.3983

Surface and Volume Properties
Accessible surface: 468.767	Positive charged surface: 326.316	Negative charged surface: 139.334	Volume: 240.5
Hydrophobic surface: 392.794	Hydrophilic surface: 75.973

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

MMs02855255
PUBCHEM-ZINC02019656