MMsINC Database Search


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MMsINC code: MMs00434722

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(CCn1cc(c2c1cccc2)\C=C(/C(=O)NCCOC)\C#N)c1ccccc1

InChI:

InChI=1/C23H23N3O3/c1-28-13-11-25-23(27)18(16-24)15-19-17-26(22-10-6-5-9-21(19)22)12-14-29-20-7-3-2-4-8-20/h2-10,15,17H,11-14H2,1H3,(H,25,27)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9669 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.59506	SlogP: 3.65628	Reactive groups: 0

Topological Properties
Globularity: 0.0516995	Sterimol/B1: 2.40443	Sterimol/B2: 3.60878	Sterimol/B3: 4.63977
Sterimol/B4: 11.0892	Sterimol/L: 18.7432

Surface and Volume Properties
Accessible surface: 724.169	Positive charged surface: 456.489	Negative charged surface: 261.179	Volume: 384.75
Hydrophobic surface: 607.09	Hydrophilic surface: 117.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.