MMsINC Database Search


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MMsINC code: MMs00099600

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(Nc1nc(ccc1)C)c1ccccc1NC(=O)C(C)(C)C

InChI:

InChI=1/C18H21N3O2/c1-12-8-7-11-15(19-12)21-16(22)13-9-5-6-10-14(13)20-17(23)18(2,3)4/h5-11H,1-4H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3555 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.53614	SlogP: 3.62692	Reactive groups: 0

Topological Properties
Globularity: 0.0433823	Sterimol/B1: 2.05591	Sterimol/B2: 3.25807	Sterimol/B3: 3.46294
Sterimol/B4: 10.0461	Sterimol/L: 15.0917

Surface and Volume Properties
Accessible surface: 575.62	Positive charged surface: 356.351	Negative charged surface: 219.269	Volume: 311.875
Hydrophobic surface: 466.517	Hydrophilic surface: 109.103

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: no related molecules available.