MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00497325

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(NC(Cc1ccccc1)C)\C=C(/C)\c1ccccc1

InChI:

InChI=1/C19H21NO/c1-15(18-11-7-4-8-12-18)13-19(21)20-16(2)14-17-9-5-3-6-10-17/h3-13,16H,14H2,1-2H3,(H,20,21)/b15-13+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3215 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.52381	SlogP: 3.83727	Reactive groups: 0

Topological Properties
Globularity: 0.111478	Sterimol/B1: 1.969	Sterimol/B2: 3.41694	Sterimol/B3: 4.37791
Sterimol/B4: 8.86153	Sterimol/L: 15.0727

Surface and Volume Properties
Accessible surface: 563.348	Positive charged surface: 342.383	Negative charged surface: 220.965	Volume: 303.125
Hydrophobic surface: 521.07	Hydrophilic surface: 42.278

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.