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MMsINC code: MMs01177146

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)CCN1CCCC1)c1ccncc1

InChI:

InChI=1/C22H26N4O/c1-24-20(16-19-6-2-3-7-21(19)24)17-26(15-14-25-12-4-5-13-25)22(27)18-8-10-23-11-9-18/h2-3,6-11,16H,4-5,12-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.301 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -2.72188	SlogP: 3.9371	Reactive groups: 0

Topological Properties
Globularity: 0.0960183	Sterimol/B1: 2.54798	Sterimol/B2: 3.3785	Sterimol/B3: 4.49068
Sterimol/B4: 9.56561	Sterimol/L: 16.5266

Surface and Volume Properties
Accessible surface: 620.378	Positive charged surface: 444.571	Negative charged surface: 170.68	Volume: 366.625
Hydrophobic surface: 566.145	Hydrophilic surface: 54.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01177147
COMGENEX-ZINC06668971