MMsINC Database Search


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MMsINC code: MMs01698495

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(Nc1ccc(cc1C)C)c1cc2CCCCc2cc1

InChI:

InChI=1/C19H21NO/c1-13-7-10-18(14(2)11-13)20-19(21)17-9-8-15-5-3-4-6-16(15)12-17/h7-12H,3-6H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4816 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.8655	SlogP: 4.43448	Reactive groups: 0

Topological Properties
Globularity: 0.0211464	Sterimol/B1: 2.89142	Sterimol/B2: 2.94396	Sterimol/B3: 3.04607
Sterimol/B4: 5.54127	Sterimol/L: 17.5055

Surface and Volume Properties
Accessible surface: 550.453	Positive charged surface: 352.757	Negative charged surface: 197.696	Volume: 293.125
Hydrophobic surface: 517.994	Hydrophilic surface: 32.459

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.