MMsINC Database Search


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MMsINC code: MMs00913247

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

Oc1ccccc1CNc1cc(C)c(cc1)C

InChI:

InChI=1/C15H17NO/c1-11-7-8-14(9-12(11)2)16-10-13-5-3-4-6-15(13)17/h3-9,16-17H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8565 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.53513	SlogP: 3.88754	Reactive groups: 0

Topological Properties
Globularity: 0.0770052	Sterimol/B1: 3.29175	Sterimol/B2: 3.82967	Sterimol/B3: 4.0015
Sterimol/B4: 4.99522	Sterimol/L: 15.0293

Surface and Volume Properties
Accessible surface: 481.751	Positive charged surface: 293.568	Negative charged surface: 188.182	Volume: 242.375
Hydrophobic surface: 421.016	Hydrophilic surface: 60.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.