MMsINC Database Search


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MMsINC code: MMs01685051

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(Cc1ccccc1C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.905 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -4.61849	SlogP: 3.2844	Reactive groups: 0

Topological Properties
Globularity: 0.120961	Sterimol/B1: 2.47409	Sterimol/B2: 4.33664	Sterimol/B3: 4.81285
Sterimol/B4: 10.5898	Sterimol/L: 16.7104

Surface and Volume Properties
Accessible surface: 656.506	Positive charged surface: 448.512	Negative charged surface: 207.995	Volume: 364.125
Hydrophobic surface: 597.508	Hydrophilic surface: 58.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.