MMsINC Database Search


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MMsINC code: MMs01734350

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(NC(C)c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H17NO/c1-14(20-19(21)16-9-3-2-4-10-16)17-13-7-11-15-8-5-6-12-18(15)17/h2-14H,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1076 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.504	SlogP: 4.4263	Reactive groups: 0

Topological Properties
Globularity: 0.0605458	Sterimol/B1: 2.18769	Sterimol/B2: 2.94572	Sterimol/B3: 5.0106
Sterimol/B4: 6.41528	Sterimol/L: 16.0767

Surface and Volume Properties
Accessible surface: 521.923	Positive charged surface: 271.928	Negative charged surface: 240.385	Volume: 285.75
Hydrophobic surface: 468.801	Hydrophilic surface: 53.122

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: no related molecules available.