MMsINC Database Search


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MMsINC code: MMs00083346

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

o1cccc1C(NCc1ccccc1)CC=C

InChI:

InChI=1/C15H17NO/c1-2-7-14(15-10-6-11-17-15)16-12-13-8-4-3-5-9-13/h2-6,8-11,14,16H,1,7,12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8442 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.33645	SlogP: 4.0485	Reactive groups: 0

Topological Properties
Globularity: 0.0980181	Sterimol/B1: 2.097	Sterimol/B2: 3.32167	Sterimol/B3: 3.72659
Sterimol/B4: 6.70767	Sterimol/L: 14.0684

Surface and Volume Properties
Accessible surface: 489.669	Positive charged surface: 279.091	Negative charged surface: 210.578	Volume: 246
Hydrophobic surface: 424.992	Hydrophilic surface: 64.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00083347
ASINEX-ZINC00163940