MMsINC Database Search


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MMsINC code: MMs00893436

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C(C)c1cc(n(CC(=O)NCc2ncccc2)c1C)-c1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-15-19(16(2)25)12-20(17-8-4-3-5-9-17)24(15)14-21(26)23-13-18-10-6-7-11-22-18/h3-12H,13-14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6234 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -3.5782	SlogP: 3.91032	Reactive groups: 0

Topological Properties
Globularity: 0.0371138	Sterimol/B1: 2.33009	Sterimol/B2: 2.46309	Sterimol/B3: 4.18082
Sterimol/B4: 10.1962	Sterimol/L: 17.6305

Surface and Volume Properties
Accessible surface: 628.441	Positive charged surface: 381.905	Negative charged surface: 246.536	Volume: 346.75
Hydrophobic surface: 539.243	Hydrophilic surface: 89.198

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.