MMsINC Database Search


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MMsINC code: MMs00484428

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

OC(=O)C(NCc1ccccc1)Cc1ncn(c1)Cc1ccccc1

InChI:

InChI=1/C20H21N3O2/c24-20(25)19(21-12-16-7-3-1-4-8-16)11-18-14-23(15-22-18)13-17-9-5-2-6-10-17/h1-10,14-15,19,21H,11-13H2,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8189 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.36964	SlogP: 3.24967	Reactive groups: 0

Topological Properties
Globularity: 0.0764758	Sterimol/B1: 2.46769	Sterimol/B2: 3.37411	Sterimol/B3: 4.58626
Sterimol/B4: 9.80363	Sterimol/L: 17.3088

Surface and Volume Properties
Accessible surface: 620.611	Positive charged surface: 383.911	Negative charged surface: 236.7	Volume: 336.5
Hydrophobic surface: 497.158	Hydrophilic surface: 123.453

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.