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MMsINC code: MMs00414838

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1C)C)C1CCN(CC1)c1nc(ccn1)C

InChI:

InChI=1/C19H24N4O/c1-13-4-5-17(14(2)12-13)22-18(24)16-7-10-23(11-8-16)19-20-9-6-15(3)21-19/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6985 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.06996	SlogP: 3.25696	Reactive groups: 0

Topological Properties
Globularity: 0.0253852	Sterimol/B1: 2.56656	Sterimol/B2: 3.98178	Sterimol/B3: 4.3328
Sterimol/B4: 4.80858	Sterimol/L: 19.1139

Surface and Volume Properties
Accessible surface: 616.421	Positive charged surface: 438.48	Negative charged surface: 177.941	Volume: 330.5
Hydrophobic surface: 559.618	Hydrophilic surface: 56.803

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.