MMsINC Database Search


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MMsINC code: MMs01101549

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

Oc1cc(N(CC)CC)ccc1\C=C(/C(=O)NCc1ccccc1)\C#N

InChI:

InChI=1/C21H23N3O2/c1-3-24(4-2)19-11-10-17(20(25)13-19)12-18(14-22)21(26)23-15-16-8-6-5-7-9-16/h5-13,25H,3-4,15H2,1-2H3,(H,23,26)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3218 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.41157	SlogP: 3.72818	Reactive groups: 0

Topological Properties
Globularity: 0.0542614	Sterimol/B1: 2.46374	Sterimol/B2: 3.43544	Sterimol/B3: 3.63286
Sterimol/B4: 9.22984	Sterimol/L: 18.6949

Surface and Volume Properties
Accessible surface: 647.772	Positive charged surface: 413.411	Negative charged surface: 234.36	Volume: 356.625
Hydrophobic surface: 443.962	Hydrophilic surface: 203.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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.