MMsINC Database Search


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MMsINC code: MMs01302419

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

n1n(c(cc1)C(C)(C)c1ccccc1NC)-c1ccccc1

InChI:

InChI=1/C19H21N3/c1-19(2,16-11-7-8-12-17(16)20-3)18-13-14-21-22(18)15-9-5-4-6-10-15/h4-14,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.624 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -3.69464	SlogP: 4.2399	Reactive groups: 0

Topological Properties
Globularity: 0.465846	Sterimol/B1: 2.67061	Sterimol/B2: 3.94715	Sterimol/B3: 5.63328
Sterimol/B4: 5.96587	Sterimol/L: 11.2057

Surface and Volume Properties
Accessible surface: 471.922	Positive charged surface: 331.952	Negative charged surface: 139.97	Volume: 295.125
Hydrophobic surface: 424.25	Hydrophilic surface: 47.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.