MMsINC Database Search


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MMsINC code: MMs01959197

Type: Tautomer
Formula: C₁₈H₂₀N₂

SMILES:

[nH]1cc(c2c1cccc2)C(CN)c1ccc(cc1)CC

InChI:

InChI=1/C18H20N2/c1-2-13-7-9-14(10-8-13)16(11-19)17-12-20-18-6-4-3-5-15(17)18/h3-10,12,16,20H,2,11,19H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4648 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -4.03277	SlogP: 3.82087	Reactive groups: 0

Topological Properties
Globularity: 0.157148	Sterimol/B1: 3.23333	Sterimol/B2: 3.95416	Sterimol/B3: 4.17373
Sterimol/B4: 6.08429	Sterimol/L: 15.7975

Surface and Volume Properties
Accessible surface: 525.07	Positive charged surface: 338.162	Negative charged surface: 181.975	Volume: 282.25
Hydrophobic surface: 401.946	Hydrophilic surface: 123.124

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:

MMs01959196
IBS-ZINC06645701