MMsINC Database Search


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MMsINC code: MMs02669399

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1cc2c(cc1)cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H17NO/c1-13-9-14(2)11-17(10-13)19(21)20-18-8-7-15-5-3-4-6-16(15)12-18/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5589 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -6.18059	SlogP: 4.70894	Reactive groups: 0

Topological Properties
Globularity: 0.0226242	Sterimol/B1: 2.32391	Sterimol/B2: 2.57126	Sterimol/B3: 3.72499
Sterimol/B4: 7.2219	Sterimol/L: 16.3316

Surface and Volume Properties
Accessible surface: 534.495	Positive charged surface: 297.639	Negative charged surface: 226.22	Volume: 286.25
Hydrophobic surface: 498.59	Hydrophilic surface: 35.905

Pharmacophoric Properties
Hydrogen bond donors: 1	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.