MMsINC Database Search


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MMsINC code: MMs00537600

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1cc(nc(N2CCCCC2)c1C#N)-c1ccccc1

InChI:

InChI=1/C24H23N3O/c1-28-20-12-10-18(11-13-20)21-16-23(19-8-4-2-5-9-19)26-24(22(21)17-25)27-14-6-3-7-15-27/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.79 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.34243	SlogP: 5.28618	Reactive groups: 0

Topological Properties
Globularity: 0.065862	Sterimol/B1: 3.10343	Sterimol/B2: 4.13415	Sterimol/B3: 4.56924
Sterimol/B4: 8.98118	Sterimol/L: 16.5185

Surface and Volume Properties
Accessible surface: 649.05	Positive charged surface: 424.563	Negative charged surface: 217.02	Volume: 374.5
Hydrophobic surface: 569.704	Hydrophilic surface: 79.346

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.