MMsINC Database Search


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MMsINC code: MMs00134874

Type: Neutral
Formula: C₁₉H₂₇NO

SMILES:

O=C(N(CCc1ccccc1)C1(CCCCC1)CC=C)C

InChI:

InChI=1/C19H27NO/c1-3-13-19(14-8-5-9-15-19)20(17(2)21)16-12-18-10-6-4-7-11-18/h3-4,6-7,10-11H,1,5,8-9,12-16H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.444 kcal/mol

Physical Properties
Molecular Weight: 285.431 g/mol	logS: -3.65659	SlogP: 4.35657	Reactive groups: 0

Topological Properties
Globularity: 0.260872	Sterimol/B1: 2.34744	Sterimol/B2: 2.37581	Sterimol/B3: 6.5776
Sterimol/B4: 6.78753	Sterimol/L: 13.3813

Surface and Volume Properties
Accessible surface: 508.709	Positive charged surface: 313.288	Negative charged surface: 195.42	Volume: 306.625
Hydrophobic surface: 445.605	Hydrophilic surface: 63.104

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.