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MMsINC code: MMs03328233

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)CN1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1366 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -3.98711	SlogP: 3.3337	Reactive groups: 0

Topological Properties
Globularity: 0.0504053	Sterimol/B1: 2.39839	Sterimol/B2: 4.16937	Sterimol/B3: 4.25407
Sterimol/B4: 7.28405	Sterimol/L: 22.2247

Surface and Volume Properties
Accessible surface: 697.076	Positive charged surface: 494.799	Negative charged surface: 202.277	Volume: 373.5
Hydrophobic surface: 611.377	Hydrophilic surface: 85.699

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03328234
PUBCHEM-ZINC05625674