MMsINC Database Search


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MMsINC code: MMs03792539

Type: Ionized
Formula: C₁₉H₂₂N₃+

SMILES:

[NH2+](C(C)c1ccccc1)Cc1cn[nH]c1-c1ccc(cc1)C

InChI:

InChI=1/C19H21N3/c1-14-8-10-17(11-9-14)19-18(13-21-22-19)12-20-15(2)16-6-4-3-5-7-16/h3-11,13,15,20H,12H2,1-2H3,(H,21,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7873 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -4.50124	SlogP: 3.57162	Reactive groups: 0

Topological Properties
Globularity: 0.207799	Sterimol/B1: 2.41203	Sterimol/B2: 3.35786	Sterimol/B3: 4.25471
Sterimol/B4: 9.98421	Sterimol/L: 13.2209

Surface and Volume Properties
Accessible surface: 535.858	Positive charged surface: 363.162	Negative charged surface: 172.696	Volume: 315.625
Hydrophobic surface: 445.466	Hydrophilic surface: 90.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs03792538
PUBCHEM-ZINC06553784