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MMsINC code: MMs01377251

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(N(C)C)c1ccccc1

InChI:

InChI=1/C20H22N4O2/c1-23(2)18(15-8-4-3-5-9-15)12-21-19(25)13-24-14-22-17-11-7-6-10-16(17)20(24)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.888 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.8201	SlogP: 2.3168	Reactive groups: 0

Topological Properties
Globularity: 0.0757052	Sterimol/B1: 2.67763	Sterimol/B2: 3.21163	Sterimol/B3: 5.16901
Sterimol/B4: 6.09713	Sterimol/L: 18.2985

Surface and Volume Properties
Accessible surface: 625.31	Positive charged surface: 423.11	Negative charged surface: 202.2	Volume: 343.375
Hydrophobic surface: 514.077	Hydrophilic surface: 111.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01377252
ENAMINE-ZINC03331872