MMsINC Database Search


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MMsINC code: MMs00099542

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N1c2c(cc(cc2)C)C(CC1C)c1ccccc1)C

InChI:

InChI=1/C19H21NO/c1-13-9-10-19-18(11-13)17(16-7-5-4-6-8-16)12-14(2)20(19)15(3)21/h4-11,14,17H,12H2,1-3H3/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9312 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.31757	SlogP: 4.27202	Reactive groups: 0

Topological Properties
Globularity: 0.184641	Sterimol/B1: 2.41548	Sterimol/B2: 3.28735	Sterimol/B3: 4.79011
Sterimol/B4: 8.25083	Sterimol/L: 13.7624

Surface and Volume Properties
Accessible surface: 519.355	Positive charged surface: 312.767	Negative charged surface: 206.588	Volume: 293.5
Hydrophobic surface: 470.35	Hydrophilic surface: 49.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.