MMsINC Database Search


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MMsINC code: MMs02535021

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(c1ccc(NC(=O)C2CCN(CC2)c2ncccn2)cc1)c1ccccc1

InChI:

InChI=1/C22H22N4O2/c27-21(17-11-15-26(16-12-17)22-23-13-4-14-24-22)25-18-7-9-20(10-8-18)28-19-5-2-1-3-6-19/h1-10,13-14,17H,11-12,15-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.002 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -4.90489	SlogP: 4.124	Reactive groups: 0

Topological Properties
Globularity: 0.0327353	Sterimol/B1: 2.60407	Sterimol/B2: 2.99901	Sterimol/B3: 4.51267
Sterimol/B4: 5.72648	Sterimol/L: 22.3881

Surface and Volume Properties
Accessible surface: 661.749	Positive charged surface: 459.92	Negative charged surface: 201.829	Volume: 363.375
Hydrophobic surface: 598.637	Hydrophilic surface: 63.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.