MMsINC Database Search


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MMsINC code: MMs02690842

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C\1N(NC(=O)/C/1=C\c1ccc(N(CC)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2/c1-4-22(3)16-11-7-15(8-12-16)13-18-19(24)21-23(20(18)25)17-9-5-14(2)6-10-17/h5-13H,4H2,1-3H3,(H,21,24)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.36 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.92616	SlogP: 2.91252	Reactive groups: 0

Topological Properties
Globularity: 0.0152559	Sterimol/B1: 2.4414	Sterimol/B2: 3.24119	Sterimol/B3: 3.32633
Sterimol/B4: 5.16899	Sterimol/L: 20.1306

Surface and Volume Properties
Accessible surface: 606.56	Positive charged surface: 385.72	Negative charged surface: 220.84	Volume: 333
Hydrophobic surface: 486.369	Hydrophilic surface: 120.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.