MMsINC Database Search


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MMsINC code: MMs00941702

Type: Tautomer
Formula: C₁₉H₂₁N₃

SMILES:

n1cc(n(C)c1NCc1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H21N3/c1-14-4-8-16(9-5-14)12-20-19-21-13-18(22(19)3)17-10-6-15(2)7-11-17/h4-11,13H,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7495 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -5.39223	SlogP: 4.94164	Reactive groups: 0

Topological Properties
Globularity: 0.0304078	Sterimol/B1: 2.74235	Sterimol/B2: 3.47786	Sterimol/B3: 3.88262
Sterimol/B4: 5.61245	Sterimol/L: 19.5275

Surface and Volume Properties
Accessible surface: 586.763	Positive charged surface: 390.662	Negative charged surface: 196.102	Volume: 308.5
Hydrophobic surface: 544.901	Hydrophilic surface: 41.862

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:

Parent related molecule:

MMs00941701
CHEMDIV-ZINC04678362