MMsINC Database Search


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MMsINC code: MMs00912489

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1C)C)-c1ccc(cc1)C)C

InChI:

InChI=1/C23H23N3O2/c1-14-6-9-17(10-7-14)21-20-19(24(4)23(28)25(5)22(20)27)13-26(21)18-11-8-15(2)12-16(18)3/h6-13H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2063 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.3905	SlogP: 4.71136	Reactive groups: 0

Topological Properties
Globularity: 0.109263	Sterimol/B1: 2.22793	Sterimol/B2: 3.15746	Sterimol/B3: 4.93988
Sterimol/B4: 10.0182	Sterimol/L: 15.2637

Surface and Volume Properties
Accessible surface: 626.241	Positive charged surface: 431.461	Negative charged surface: 194.78	Volume: 370.125
Hydrophobic surface: 558.634	Hydrophilic surface: 67.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.