MMsINC Database Search


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MMsINC code: MMs02705017

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

Oc1cc(N(CC)CC)ccc1\C=C(/C(=O)Nc1ccc(cc1)C)\C#N

InChI:

InChI=1/C21H23N3O2/c1-4-24(5-2)19-11-8-16(20(25)13-19)12-17(14-22)21(26)23-18-9-6-15(3)7-10-18/h6-13,25H,4-5H2,1-3H3,(H,23,26)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.811 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.94145	SlogP: 4.0925	Reactive groups: 0

Topological Properties
Globularity: 0.0694303	Sterimol/B1: 2.32209	Sterimol/B2: 3.12333	Sterimol/B3: 3.93328
Sterimol/B4: 10.5917	Sterimol/L: 15.9028

Surface and Volume Properties
Accessible surface: 632.938	Positive charged surface: 406.661	Negative charged surface: 226.277	Volume: 354.625
Hydrophobic surface: 437.857	Hydrophilic surface: 195.081

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.