MMsINC Database Search


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MMsINC code: MMs00843574

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(CC1)c1ccccc1)CC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C20H21N3O2/c1-2-15-7-6-10-17(13-15)21-19(24)14-23-20(25)12-11-18(22-23)16-8-4-3-5-9-16/h3-10,13H,2,11-12,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.871 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.86131	SlogP: 3.21417	Reactive groups: 0

Topological Properties
Globularity: 0.0455841	Sterimol/B1: 2.91074	Sterimol/B2: 4.30469	Sterimol/B3: 4.64619
Sterimol/B4: 6.01278	Sterimol/L: 19.1695

Surface and Volume Properties
Accessible surface: 624.468	Positive charged surface: 390.781	Negative charged surface: 233.686	Volume: 333.125
Hydrophobic surface: 513.576	Hydrophilic surface: 110.892

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.