MMsINC Database Search


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MMsINC code: MMs00498301

Type: Tautomer
Formula: C₁₈H₁₈N₂

SMILES:

[nH]1c2c(CCNC2Cc2ccccc2)c2c1cccc2

InChI:

InChI=1/C18H18N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h1-9,17,19-20H,10-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.724 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.58144	SlogP: 3.69284	Reactive groups: 0

Topological Properties
Globularity: 0.0483969	Sterimol/B1: 3.22859	Sterimol/B2: 3.35491	Sterimol/B3: 4.21739
Sterimol/B4: 5.31128	Sterimol/L: 16.0203

Surface and Volume Properties
Accessible surface: 505.717	Positive charged surface: 319.504	Negative charged surface: 180.96	Volume: 272.125
Hydrophobic surface: 475.536	Hydrophilic surface: 30.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs00498300
CHEMBLOCK-ZINC00105913