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MMsINC code: MMs03359768

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C)c1cc2c(-n3c4c(C2=O)c(NCCCN(C)C)ccc4nc3)cc1

InChI:

InChI=1/C20H22N4O2/c1-23(2)10-4-9-21-15-6-7-16-19-18(15)20(25)14-11-13(26-3)5-8-17(14)24(19)12-22-16/h5-8,11-12,21H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1221 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.89626	SlogP: 2.9421	Reactive groups: 0

Topological Properties
Globularity: 0.0147796	Sterimol/B1: 2.34408	Sterimol/B2: 3.58295	Sterimol/B3: 3.88238
Sterimol/B4: 8.39416	Sterimol/L: 18.2911

Surface and Volume Properties
Accessible surface: 620.356	Positive charged surface: 474.445	Negative charged surface: 145.912	Volume: 341.5
Hydrophobic surface: 536.985	Hydrophilic surface: 83.371

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

MMs03359771
PUBCHEM-ZINC05723874