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MMsINC code: MMs01181263

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O1CCN(CC1)CCN(C(=O)c1ccncc1)Cc1n(c2c(c1)cccc2)C

InChI:

InChI=1/C22H26N4O2/c1-24-20(16-19-4-2-3-5-21(19)24)17-26(11-10-25-12-14-28-15-13-25)22(27)18-6-8-23-9-7-18/h2-9,16H,10-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.523 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -2.46098	SlogP: 3.1735	Reactive groups: 0

Topological Properties
Globularity: 0.103402	Sterimol/B1: 3.04686	Sterimol/B2: 3.55463	Sterimol/B3: 4.23931
Sterimol/B4: 9.70251	Sterimol/L: 16.8285

Surface and Volume Properties
Accessible surface: 630.811	Positive charged surface: 461.571	Negative charged surface: 162.996	Volume: 373.25
Hydrophobic surface: 568.434	Hydrophilic surface: 62.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01181264
COMGENEX-ZINC06683099