MMsINC Database Search


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MMsINC code: MMs03479156

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O(CCn1c(cnc1NCc1c2c([nH]c1)cccc2)-c1ccccc1)C

InChI:

InChI=1/C21H22N4O/c1-26-12-11-25-20(16-7-3-2-4-8-16)15-24-21(25)23-14-17-13-22-19-10-6-5-9-18(17)19/h2-10,13,15,22H,11-12,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2225 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.87693	SlogP: 4.8227	Reactive groups: 0

Topological Properties
Globularity: 0.0601035	Sterimol/B1: 2.33731	Sterimol/B2: 3.19776	Sterimol/B3: 4.218
Sterimol/B4: 8.72096	Sterimol/L: 17.7195

Surface and Volume Properties
Accessible surface: 633.914	Positive charged surface: 423.242	Negative charged surface: 205.774	Volume: 349.75
Hydrophobic surface: 540.035	Hydrophilic surface: 93.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.