MMsINC Database Search


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MMsINC code: MMs03646790

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1C)C

InChI:

InChI=1/C23H23N3O/c1-4-11-27-18-8-6-17(7-9-18)20-13-22(26-23(25)21(20)14-24)19-10-5-15(2)12-16(19)3/h5-10,12-13H,4,11H2,1-3H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.905 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -6.85857	SlogP: 5.27512	Reactive groups: 0

Topological Properties
Globularity: 0.024529	Sterimol/B1: 2.53534	Sterimol/B2: 3.68291	Sterimol/B3: 4.2142
Sterimol/B4: 8.66134	Sterimol/L: 19.2997

Surface and Volume Properties
Accessible surface: 657.849	Positive charged surface: 407.702	Negative charged surface: 241.607	Volume: 367.875
Hydrophobic surface: 505.215	Hydrophilic surface: 152.634

Pharmacophoric Properties
Hydrogen bond donors: 1	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.