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MMsINC code: MMs01185032

Type: Neutral
Formula: C₁₉H₂₆N₄O

SMILES:

O=C(N(Cc1nccn1Cc1cc(ccc1)C)C1CC1)NCCC

InChI:

InChI=1/C19H26N4O/c1-3-9-21-19(24)23(17-7-8-17)14-18-20-10-11-22(18)13-16-6-4-5-15(2)12-16/h4-6,10-12,17H,3,7-9,13-14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8155 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -2.91947	SlogP: 3.85662	Reactive groups: 0

Topological Properties
Globularity: 0.189982	Sterimol/B1: 3.39023	Sterimol/B2: 3.78333	Sterimol/B3: 5.78878
Sterimol/B4: 7.72709	Sterimol/L: 15.641

Surface and Volume Properties
Accessible surface: 616.351	Positive charged surface: 428.752	Negative charged surface: 187.599	Volume: 343
Hydrophobic surface: 500.209	Hydrophilic surface: 116.142

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.