MMsINC Database Search


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MMsINC code: MMs00078235

Type: Neutral
Formula: C₁₄H₁₉N₃

SMILES:

n1c2c(cccc2)c(NCCN(C)C)cc1C

InChI:

InChI=1/C14H19N3/c1-11-10-14(15-8-9-17(2)3)12-6-4-5-7-13(12)16-11/h4-7,10H,8-9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4084 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -1.98116	SlogP: 2.51672	Reactive groups: 0

Topological Properties
Globularity: 0.0338057	Sterimol/B1: 1.969	Sterimol/B2: 2.78816	Sterimol/B3: 3.44664
Sterimol/B4: 8.86747	Sterimol/L: 14.5181

Surface and Volume Properties
Accessible surface: 492.459	Positive charged surface: 364.914	Negative charged surface: 121.953	Volume: 245.875
Hydrophobic surface: 461.78	Hydrophilic surface: 30.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs00078237
ASINEX-ZINC00120729