MMsINC Database Search


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MMsINC code: MMs03259973

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C23H21N3O2/c1-15-3-12-20-21(13-15)26-23(25-20)17-6-8-18(9-7-17)24-22(27)14-16-4-10-19(28-2)11-5-16/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)=98.7254 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.046	SlogP: 4.72809	Reactive groups: 0

Topological Properties
Globularity: 0.0218957	Sterimol/B1: 3.65011	Sterimol/B2: 3.97739	Sterimol/B3: 4.32963
Sterimol/B4: 5.84976	Sterimol/L: 21.8584

Surface and Volume Properties
Accessible surface: 683.017	Positive charged surface: 435.625	Negative charged surface: 247.392	Volume: 365.875
Hydrophobic surface: 600.103	Hydrophilic surface: 82.914

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.