MMsINC Database Search


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MMsINC code: MMs03107855

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nccc1NCc1ccccc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H20N4/c1-23(2)17-10-8-16(9-11-17)19-20-13-12-18(22-19)21-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5699 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.77643	SlogP: 4.0881	Reactive groups: 0

Topological Properties
Globularity: 0.0280586	Sterimol/B1: 3.61732	Sterimol/B2: 3.61805	Sterimol/B3: 4.26243
Sterimol/B4: 6.07563	Sterimol/L: 18.6265

Surface and Volume Properties
Accessible surface: 599.823	Positive charged surface: 416.459	Negative charged surface: 177.828	Volume: 315
Hydrophobic surface: 547.743	Hydrophilic surface: 52.08

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: no related molecules available.