MMsINC Database Search


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MMsINC code: MMs02063550

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(C(=Nc2c1cccc2)C)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C20H21N3O2/c1-13-21-17-8-6-5-7-16(17)18(24)23(13)15-11-9-14(10-12-15)22-19(25)20(2,3)4/h5-12H,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.82 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.73144	SlogP: 4.3815	Reactive groups: 0

Topological Properties
Globularity: 0.0418863	Sterimol/B1: 2.26825	Sterimol/B2: 2.84141	Sterimol/B3: 3.98691
Sterimol/B4: 7.18731	Sterimol/L: 18.3874

Surface and Volume Properties
Accessible surface: 593.649	Positive charged surface: 363.083	Negative charged surface: 230.565	Volume: 330.625
Hydrophobic surface: 472.149	Hydrophilic surface: 121.5

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.