MMsINC Database Search


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MMsINC code: MMs01815826

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(C)c1ccccc1Nc1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

InChI=1/C24H23N3O2/c1-16(2)29-18-14-12-17(13-15-18)23-25-20-9-5-4-8-19(20)24(27-23)26-21-10-6-7-11-22(21)28-3/h4-16H,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.942 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -7.50684	SlogP: 5.8362	Reactive groups: 0

Topological Properties
Globularity: 0.0270748	Sterimol/B1: 2.47515	Sterimol/B2: 4.13639	Sterimol/B3: 5.93821
Sterimol/B4: 7.89931	Sterimol/L: 17.2349

Surface and Volume Properties
Accessible surface: 680.011	Positive charged surface: 425.664	Negative charged surface: 242.109	Volume: 382.5
Hydrophobic surface: 588.103	Hydrophilic surface: 91.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.