MMsINC Database Search


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MMsINC code: MMs01028047

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C19H22N4O2/c1-14(10-11-16-7-4-3-5-8-16)20-18(24)13-23-19(25)17-9-6-12-22(17)15(2)21-23/h3-9,12,14H,10-11,13H2,1-2H3,(H,20,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6109 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.19629	SlogP: 2.26287	Reactive groups: 0

Topological Properties
Globularity: 0.0554733	Sterimol/B1: 3.13561	Sterimol/B2: 3.42374	Sterimol/B3: 4.19353
Sterimol/B4: 6.94163	Sterimol/L: 18.8116

Surface and Volume Properties
Accessible surface: 633.233	Positive charged surface: 377.912	Negative charged surface: 255.321	Volume: 337
Hydrophobic surface: 499.46	Hydrophilic surface: 133.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.