MMsINC Database Search


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MMsINC code: MMs00179438

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n12nc(cc1-c1c(NC2c2ccc(N(C)C)cc2)cccc1)C

InChI:

InChI=1/C19H20N4/c1-13-12-18-16-6-4-5-7-17(16)20-19(23(18)21-13)14-8-10-15(11-9-14)22(2)3/h4-12,19-20H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.91 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -3.94484	SlogP: 3.99242	Reactive groups: 0

Topological Properties
Globularity: 0.161473	Sterimol/B1: 2.23668	Sterimol/B2: 2.86669	Sterimol/B3: 5.18823
Sterimol/B4: 10.2908	Sterimol/L: 13.1849

Surface and Volume Properties
Accessible surface: 565.547	Positive charged surface: 386.716	Negative charged surface: 178.831	Volume: 309.25
Hydrophobic surface: 522.377	Hydrophilic surface: 43.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.