MMsINC Database Search


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MMsINC code: MMs01665719

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

Oc1ccccc1N1CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C24H22N4O/c29-22-13-7-6-12-21(22)27-14-16-28(17-15-27)24-19-10-4-5-11-20(19)25-23(26-24)18-8-2-1-3-9-18/h1-13,29H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.524 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -6.56739	SlogP: 4.329	Reactive groups: 0

Topological Properties
Globularity: 0.0362878	Sterimol/B1: 2.44298	Sterimol/B2: 3.56795	Sterimol/B3: 3.6133
Sterimol/B4: 10.7846	Sterimol/L: 18.1009

Surface and Volume Properties
Accessible surface: 660.026	Positive charged surface: 407.776	Negative charged surface: 243.67	Volume: 377.5
Hydrophobic surface: 570.472	Hydrophilic surface: 89.554

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.