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MMsINC code: MMs01088785

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)CNC(C)c1ccccc1

InChI:

InChI=1/C21H24N4O/c1-15(16-9-5-4-6-10-16)22-14-21(26)24-19-13-20(25(2)3)23-18-12-8-7-11-17(18)19/h4-13,15,22H,14H2,1-3H3,(H,23,24,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.59 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.27623	SlogP: 3.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0557739	Sterimol/B1: 2.08221	Sterimol/B2: 5.51978	Sterimol/B3: 5.9212
Sterimol/B4: 6.45539	Sterimol/L: 17.4187

Surface and Volume Properties
Accessible surface: 656.782	Positive charged surface: 446.278	Negative charged surface: 205.359	Volume: 356.625
Hydrophobic surface: 573.933	Hydrophilic surface: 82.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01088786
CHEMSTAR-ZINC04018673