MMsINC Database Search


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MMsINC code: MMs02298958

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1NCC(C12N(Cc1ccccc1)C(=O)CC2)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c23-18-11-12-20(22(18)14-15-7-3-1-4-8-15)17(13-21-19(20)24)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,24)/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.491 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.68289	SlogP: 2.7278	Reactive groups: 0

Topological Properties
Globularity: 0.165965	Sterimol/B1: 3.60224	Sterimol/B2: 4.44058	Sterimol/B3: 4.7183
Sterimol/B4: 4.98376	Sterimol/L: 15.3793

Surface and Volume Properties
Accessible surface: 527.171	Positive charged surface: 323.621	Negative charged surface: 203.55	Volume: 315
Hydrophobic surface: 441.441	Hydrophilic surface: 85.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.