MMsINC Database Search


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MMsINC code: MMs00661555

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C23H21N3O2/c1-15-7-8-16(2)21(13-15)28-14-22(27)24-18-11-9-17(10-12-18)23-25-19-5-3-4-6-20(19)26-23/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.876 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.17144	SlogP: 4.86424	Reactive groups: 0

Topological Properties
Globularity: 0.0103437	Sterimol/B1: 2.42328	Sterimol/B2: 2.56463	Sterimol/B3: 3.80075
Sterimol/B4: 7.32909	Sterimol/L: 22.2884

Surface and Volume Properties
Accessible surface: 673.866	Positive charged surface: 407.657	Negative charged surface: 266.209	Volume: 368.625
Hydrophobic surface: 592.412	Hydrophilic surface: 81.454

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.