MMsINC Database Search


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MMsINC code: MMs00622701

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H21NO/c1-14(2)15-7-9-17(10-8-15)19(21)20-12-11-16-5-3-4-6-18(16)13-20/h3-10,14H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7411 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.88115	SlogP: 4.27487	Reactive groups: 0

Topological Properties
Globularity: 0.0826683	Sterimol/B1: 2.42032	Sterimol/B2: 3.66577	Sterimol/B3: 4.55551
Sterimol/B4: 6.72626	Sterimol/L: 15.1406

Surface and Volume Properties
Accessible surface: 535.873	Positive charged surface: 344.123	Negative charged surface: 191.75	Volume: 294.875
Hydrophobic surface: 464.493	Hydrophilic surface: 71.38

Pharmacophoric Properties
Hydrogen bond donors: 0	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.