MMsINC Database Search


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MMsINC code: MMs00812095

Type: Neutral
Formula: C₁₉H₂₅NO

SMILES:

O=C(NC(C)c1ccccc1)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C19H25NO/c1-13(17-5-3-2-4-6-17)20-18(21)19-10-14-7-15(11-19)9-16(8-14)12-19/h2-6,13-16H,7-12H2,1H3,(H,20,21)/t13-,14-,15+,16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4593 kcal/mol

Physical Properties
Molecular Weight: 283.415 g/mol	logS: -5.25609	SlogP: 4.1757	Reactive groups: 0

Topological Properties
Globularity: 0.125586	Sterimol/B1: 2.23036	Sterimol/B2: 2.913	Sterimol/B3: 4.98338
Sterimol/B4: 6.35205	Sterimol/L: 14.411

Surface and Volume Properties
Accessible surface: 523.977	Positive charged surface: 359.493	Negative charged surface: 164.484	Volume: 296.75
Hydrophobic surface: 482.248	Hydrophilic surface: 41.729

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.