MMsINC Database Search


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MMsINC code: MMs01504330

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-20(2,3)21-18(24)17-15-11-7-8-12-16(15)19(25)23(22-17)13-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.94 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.00756	SlogP: 3.2278	Reactive groups: 0

Topological Properties
Globularity: 0.11309	Sterimol/B1: 3.03641	Sterimol/B2: 4.46965	Sterimol/B3: 5.39861
Sterimol/B4: 7.57267	Sterimol/L: 14.5381

Surface and Volume Properties
Accessible surface: 596.638	Positive charged surface: 361.584	Negative charged surface: 235.054	Volume: 331
Hydrophobic surface: 481.649	Hydrophilic surface: 114.989

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.