MMsINC Database Search


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MMsINC code: MMs00833619

Type: Tautomer
Formula: C₁₉H₂₂N₄

SMILES:

[nH]1cc(c2c1cccc2)CN1CCN(CC1)Cc1ncccc1

InChI:

InChI=1/C19H22N4/c1-2-7-19-18(6-1)16(13-21-19)14-22-9-11-23(12-10-22)15-17-5-3-4-8-20-17/h1-8,13,21H,9-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.931 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -2.25564	SlogP: 3.4135	Reactive groups: 0

Topological Properties
Globularity: 0.0934305	Sterimol/B1: 2.47807	Sterimol/B2: 2.89512	Sterimol/B3: 4.56269
Sterimol/B4: 8.00127	Sterimol/L: 14.3853

Surface and Volume Properties
Accessible surface: 573.184	Positive charged surface: 404.799	Negative charged surface: 165.588	Volume: 313.375
Hydrophobic surface: 495.234	Hydrophilic surface: 77.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00833618
CHEMDIV-ZINC00115860