MMsINC Database Search


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MMsINC code: MMs00986109

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4383 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.03959	SlogP: 5.271	Reactive groups: 0

Topological Properties
Globularity: 0.0131622	Sterimol/B1: 2.91981	Sterimol/B2: 3.34821	Sterimol/B3: 4.17562
Sterimol/B4: 8.52732	Sterimol/L: 20.12

Surface and Volume Properties
Accessible surface: 685.647	Positive charged surface: 410.091	Negative charged surface: 275.556	Volume: 366.25
Hydrophobic surface: 584.697	Hydrophilic surface: 100.95

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.