MMsINC Database Search


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MMsINC code: MMs01136161

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(c1NCc1ccccc1)C(=CC(=C2)C)C

InChI:

InChI=1/C24H25N3O2/c1-16-12-17(2)27-22(13-16)26-23(20-14-19(28-3)10-11-21(20)29-4)24(27)25-15-18-8-6-5-7-9-18/h5-14,25H,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.028 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -5.62384	SlogP: 5.7235	Reactive groups: 0

Topological Properties
Globularity: 0.0707152	Sterimol/B1: 3.58816	Sterimol/B2: 3.81014	Sterimol/B3: 6.53939
Sterimol/B4: 7.05021	Sterimol/L: 16.1356

Surface and Volume Properties
Accessible surface: 645.992	Positive charged surface: 451.851	Negative charged surface: 194.142	Volume: 388
Hydrophobic surface: 618.553	Hydrophilic surface: 27.439

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.