MMsINC Database Search


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MMsINC code: MMs01207861

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1c(ncnc1N1CCCC1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H22N4O/c1-16-9-11-18(12-10-16)22(27)25-20-19(17-7-3-2-4-8-17)23-15-24-21(20)26-13-5-6-14-26/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.664 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.91788	SlogP: 4.30452	Reactive groups: 0

Topological Properties
Globularity: 0.111055	Sterimol/B1: 3.44994	Sterimol/B2: 4.10881	Sterimol/B3: 4.16334
Sterimol/B4: 9.18846	Sterimol/L: 14.5636

Surface and Volume Properties
Accessible surface: 621.199	Positive charged surface: 410.71	Negative charged surface: 207.588	Volume: 354.75
Hydrophobic surface: 531.857	Hydrophilic surface: 89.342

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.