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MMsINC code: MMs00875174

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)NCCCN(C)C)C

InChI:

InChI=1/C21H24N4O2/c1-24(2)14-6-13-22-20(26)16-11-9-15(10-12-16)19-17-7-4-5-8-18(17)21(27)25(3)23-19/h4-5,7-12H,6,13-14H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.411 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.09915	SlogP: 2.2061	Reactive groups: 0

Topological Properties
Globularity: 0.0297761	Sterimol/B1: 2.42114	Sterimol/B2: 2.5747	Sterimol/B3: 4.28238
Sterimol/B4: 8.2046	Sterimol/L: 20.1927

Surface and Volume Properties
Accessible surface: 664.777	Positive charged surface: 484.672	Negative charged surface: 180.105	Volume: 363.25
Hydrophobic surface: 566.365	Hydrophilic surface: 98.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00875175
CHEMDIV-ZINC02407084