MMsINC Database Search


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MMsINC code: MMs02635763

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(Nc1nn(c2c1c(N(C)C)ccc2)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H22N4O/c1-12-9-10-14(11-13(12)2)19(24)20-18-17-15(22(3)4)7-6-8-16(17)23(5)21-18/h6-11H,1-5H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.065 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -4.71811	SlogP: 3.86764	Reactive groups: 0

Topological Properties
Globularity: 0.0298772	Sterimol/B1: 3.56947	Sterimol/B2: 3.57941	Sterimol/B3: 3.92779
Sterimol/B4: 7.237	Sterimol/L: 16.2686

Surface and Volume Properties
Accessible surface: 595.76	Positive charged surface: 410.981	Negative charged surface: 181.403	Volume: 327.875
Hydrophobic surface: 540.738	Hydrophilic surface: 55.022

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.