MMsINC Database Search


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MMsINC code: MMs01316492

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H23N3O2/c1-16-7-9-18(10-8-16)22-15-20(19-5-3-4-6-21(19)24-22)23(28)26-13-11-25(12-14-26)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)=131.104 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.10544	SlogP: 3.51452	Reactive groups: 0

Topological Properties
Globularity: 0.0962631	Sterimol/B1: 3.15447	Sterimol/B2: 3.97447	Sterimol/B3: 4.1157
Sterimol/B4: 10.5112	Sterimol/L: 15.8831

Surface and Volume Properties
Accessible surface: 636.262	Positive charged surface: 390.662	Negative charged surface: 236.934	Volume: 367.5
Hydrophobic surface: 553.194	Hydrophilic surface: 83.068

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.