MMsINC Database Search


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MMsINC code: MMs02088171

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1)Cc1ccccc1

InChI:

InChI=1/C22H22N4O/c27-22(16-17-6-2-1-3-7-17)23-19-10-8-18(9-11-19)20-12-13-21(25-24-20)26-14-4-5-15-26/h1-3,6-13H,4-5,14-16H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.912 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.33725	SlogP: 3.92497	Reactive groups: 0

Topological Properties
Globularity: 0.0261242	Sterimol/B1: 2.41297	Sterimol/B2: 3.28914	Sterimol/B3: 4.23642
Sterimol/B4: 6.65371	Sterimol/L: 20.7552

Surface and Volume Properties
Accessible surface: 662.207	Positive charged surface: 416.339	Negative charged surface: 239.884	Volume: 356
Hydrophobic surface: 565.615	Hydrophilic surface: 96.592

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.