MMsINC Database Search


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MMsINC code: MMs03237240

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

n1nn(c2c1cccc2)C1c2c(N(CC1CCC)C)cccc2

InChI:

InChI=1/C19H22N4/c1-3-8-14-13-22(2)17-11-6-4-9-15(17)19(14)23-18-12-7-5-10-16(18)20-21-23/h4-7,9-12,14,19H,3,8,13H2,1-2H3/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.199 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -4.3288	SlogP: 3.9823	Reactive groups: 0

Topological Properties
Globularity: 0.114081	Sterimol/B1: 2.41295	Sterimol/B2: 3.87897	Sterimol/B3: 4.02337
Sterimol/B4: 10.8928	Sterimol/L: 14.0775

Surface and Volume Properties
Accessible surface: 544.956	Positive charged surface: 348.435	Negative charged surface: 196.521	Volume: 314.5
Hydrophobic surface: 466.958	Hydrophilic surface: 77.998

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

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.