MMsINC Database Search


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MMsINC code: MMs01346014

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(CC(=O)NC(CCc1ccccc1)C)c1ncnc2c1cccc2

InChI:

InChI=1/C20H21N3O2/c1-15(11-12-16-7-3-2-4-8-16)23-19(24)13-25-20-17-9-5-6-10-18(17)21-14-22-20/h2-10,14-15H,11-13H2,1H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4659 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.02698	SlogP: 3.14607	Reactive groups: 0

Topological Properties
Globularity: 0.0515177	Sterimol/B1: 2.24878	Sterimol/B2: 2.45714	Sterimol/B3: 5.08445
Sterimol/B4: 7.81782	Sterimol/L: 19.7521

Surface and Volume Properties
Accessible surface: 637.103	Positive charged surface: 404.204	Negative charged surface: 227.218	Volume: 334.25
Hydrophobic surface: 504.253	Hydrophilic surface: 132.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.