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MMsINC code: MMs02502752

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(NCCN(C)C)c1c2nc3c(cccc3C)c(N)c2ccc1

InChI:

InChI=1/C19H22N4O/c1-12-6-4-7-13-16(20)14-8-5-9-15(18(14)22-17(12)13)19(24)21-10-11-23(2)3/h4-9H,10-11H2,1-3H3,(H2,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.005 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.74547	SlogP: 2.57002	Reactive groups: 0

Topological Properties
Globularity: 0.0163935	Sterimol/B1: 2.40847	Sterimol/B2: 2.79818	Sterimol/B3: 3.44324
Sterimol/B4: 9.34988	Sterimol/L: 17.5747

Surface and Volume Properties
Accessible surface: 588.811	Positive charged surface: 423.579	Negative charged surface: 154.329	Volume: 321.375
Hydrophobic surface: 494.675	Hydrophilic surface: 94.136

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02502753
NCID-ZINC05822871