MMsINC Database Search


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MMsINC code: MMs01009806

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C1CCCN(C1)c1nccnc1

InChI:

InChI=1/C19H24N4O/c1-14(2)15-5-7-17(8-6-15)22-19(24)16-4-3-11-23(13-16)18-12-20-9-10-21-18/h5-10,12,14,16H,3-4,11,13H2,1-2H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.61 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -2.91692	SlogP: 3.4551	Reactive groups: 0

Topological Properties
Globularity: 0.034511	Sterimol/B1: 2.37981	Sterimol/B2: 4.80182	Sterimol/B3: 5.00514
Sterimol/B4: 5.61273	Sterimol/L: 17.7494

Surface and Volume Properties
Accessible surface: 606.653	Positive charged surface: 461.232	Negative charged surface: 145.421	Volume: 329.125
Hydrophobic surface: 499.449	Hydrophilic surface: 107.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.