MMsINC Database Search


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MMsINC code: MMs01962813

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

n1cnc2n(Cc3ccccc3)c(C)c(c2c1N1CCCC1)C

InChI:

InChI=1/C19H22N4/c1-14-15(2)23(12-16-8-4-3-5-9-16)19-17(14)18(20-13-21-19)22-10-6-7-11-22/h3-5,8-9,13H,6-7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.12 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -4.74152	SlogP: 3.96304	Reactive groups: 0

Topological Properties
Globularity: 0.116031	Sterimol/B1: 2.58315	Sterimol/B2: 3.37419	Sterimol/B3: 4.35258
Sterimol/B4: 7.48579	Sterimol/L: 15.0545

Surface and Volume Properties
Accessible surface: 557.646	Positive charged surface: 400.474	Negative charged surface: 152.727	Volume: 319.125
Hydrophobic surface: 486.201	Hydrophilic surface: 71.445

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.