MMsINC Database Search


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MMsINC code: MMs02020160

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.853 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.16503	SlogP: 5.2694	Reactive groups: 0

Topological Properties
Globularity: 0.034586	Sterimol/B1: 2.53654	Sterimol/B2: 4.36446	Sterimol/B3: 6.64385
Sterimol/B4: 6.93384	Sterimol/L: 16.7629

Surface and Volume Properties
Accessible surface: 642.266	Positive charged surface: 374.528	Negative charged surface: 267.738	Volume: 366
Hydrophobic surface: 538.651	Hydrophilic surface: 103.615

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.