MMsINC Database Search


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

MMsINC code: MMs00833953

Type: Neutral
Formula: C₁₉H₁₈N₂

SMILES:

n1c2c(CCC2)c(Nc2cc(ccc2)C)c2c1cccc2

InChI:

InChI=1/C19H18N2/c1-13-6-4-7-14(12-13)20-19-15-8-2-3-10-17(15)21-18-11-5-9-16(18)19/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0378 kcal/mol

Physical Properties
Molecular Weight: 274.367 g/mol	logS: -4.64125	SlogP: 4.77546	Reactive groups: 0

Topological Properties
Globularity: 0.127014	Sterimol/B1: 2.92455	Sterimol/B2: 4.90358	Sterimol/B3: 5.50141
Sterimol/B4: 6.4073	Sterimol/L: 13.4144

Surface and Volume Properties
Accessible surface: 521.612	Positive charged surface: 335.364	Negative charged surface: 183.804	Volume: 284.25
Hydrophobic surface: 486.979	Hydrophilic surface: 34.633

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.