MMsINC Database Search


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MMsINC code: MMs01025706

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NC1CCC(CC1)C

InChI:

InChI=1/C19H22N4O2/c1-13-6-8-14(9-7-13)21-17(24)12-23-18-15(4-2-10-20-18)22-11-3-5-16(22)19(23)25/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,21,24)/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9821 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.12944	SlogP: 2.5274	Reactive groups: 0

Topological Properties
Globularity: 0.0750732	Sterimol/B1: 2.39103	Sterimol/B2: 5.18343	Sterimol/B3: 5.31191
Sterimol/B4: 5.45296	Sterimol/L: 17.1027

Surface and Volume Properties
Accessible surface: 595.991	Positive charged surface: 395.684	Negative charged surface: 200.307	Volume: 328.625
Hydrophobic surface: 464.493	Hydrophilic surface: 131.498

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