MMsINC Database Search


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MMsINC code: MMs01267375

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(C)c1ccc(N2CCN(CC2)C(=O)c2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C23H23N3O2/c1-16-15-21(20-5-3-4-6-22(20)24-16)23(28)26-13-11-25(12-14-26)19-9-7-18(8-10-19)17(2)27/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.69 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.50981	SlogP: 3.70822	Reactive groups: 0

Topological Properties
Globularity: 0.111466	Sterimol/B1: 2.07825	Sterimol/B2: 3.15989	Sterimol/B3: 5.66857
Sterimol/B4: 8.8637	Sterimol/L: 17.7023

Surface and Volume Properties
Accessible surface: 642.699	Positive charged surface: 395.764	Negative charged surface: 242.621	Volume: 367.625
Hydrophobic surface: 547.229	Hydrophilic surface: 95.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.