MMsINC Database Search


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MMsINC code: MMs01025885

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C22H22N4O2/c1-24(16-17-8-3-2-4-9-17)20(27)12-7-15-26-21-18(10-5-13-23-21)25-14-6-11-19(25)22(26)28/h2-6,8-11,13-14H,7,12,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5552 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -2.88868	SlogP: 3.5377	Reactive groups: 0

Topological Properties
Globularity: 0.0740681	Sterimol/B1: 2.25962	Sterimol/B2: 2.57173	Sterimol/B3: 5.10495
Sterimol/B4: 7.83653	Sterimol/L: 18.1414

Surface and Volume Properties
Accessible surface: 655.045	Positive charged surface: 414.913	Negative charged surface: 240.132	Volume: 369.5
Hydrophobic surface: 556.885	Hydrophilic surface: 98.16

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: no related molecules available.