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MMsINC code: MMs00112889

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)CN(Cc1ccccc1)C

InChI:

InChI=1/C21H24N4O/c1-24(2)20-13-19(17-11-7-8-12-18(17)22-20)23-21(26)15-25(3)14-16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.608 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.07997	SlogP: 3.6377	Reactive groups: 0

Topological Properties
Globularity: 0.0452188	Sterimol/B1: 2.55988	Sterimol/B2: 3.40679	Sterimol/B3: 3.75961
Sterimol/B4: 9.35934	Sterimol/L: 17.7258

Surface and Volume Properties
Accessible surface: 645.979	Positive charged surface: 470.351	Negative charged surface: 170.405	Volume: 355.125
Hydrophobic surface: 593.964	Hydrophilic surface: 52.015

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

MMs00112890
ASINEX-ZINC00298832