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MMsINC code: MMs01153692

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)NCCN2CCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C23H26N4O2/c1-29-20-11-9-19(10-12-20)27-22(17-21(25-27)18-7-3-2-4-8-18)23(28)24-13-16-26-14-5-6-15-26/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5534 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.73367	SlogP: 3.3735	Reactive groups: 0

Topological Properties
Globularity: 0.0280345	Sterimol/B1: 2.56233	Sterimol/B2: 2.84218	Sterimol/B3: 3.59147
Sterimol/B4: 14.1837	Sterimol/L: 17.6944

Surface and Volume Properties
Accessible surface: 718.665	Positive charged surface: 495.113	Negative charged surface: 223.552	Volume: 390.25
Hydrophobic surface: 655.395	Hydrophilic surface: 63.27

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

MMs01153693
COMGENEX-ZINC04709354