MMsINC Database Search


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MMsINC code: MMs02001974

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NC(Cc1ccccc1)c1nc2c(n1C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C24H23N3O/c1-17-9-8-12-19(15-17)24(28)26-21(16-18-10-4-3-5-11-18)23-25-20-13-6-7-14-22(20)27(23)2/h3-15,21H,16H2,1-2H3,(H,26,28)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5068 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.74773	SlogP: 5.05019	Reactive groups: 0

Topological Properties
Globularity: 0.0954939	Sterimol/B1: 3.09049	Sterimol/B2: 3.96752	Sterimol/B3: 4.91328
Sterimol/B4: 8.46965	Sterimol/L: 17.2204

Surface and Volume Properties
Accessible surface: 649.081	Positive charged surface: 395.236	Negative charged surface: 253.845	Volume: 374.125
Hydrophobic surface: 613.14	Hydrophilic surface: 35.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.