MMsINC Database Search


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MMsINC code: MMs02458356

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=C/c1nc(Nc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C24H21N3O2/c1-28-19-12-7-17(8-13-19)9-16-23-26-22-6-4-3-5-21(22)24(27-23)25-18-10-14-20(29-2)15-11-18/h3-16H,1-2H3,(H,25,26,27)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.041 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.24586	SlogP: 5.561	Reactive groups: 0

Topological Properties
Globularity: 0.0599997	Sterimol/B1: 2.46146	Sterimol/B2: 4.68768	Sterimol/B3: 5.93879
Sterimol/B4: 5.99914	Sterimol/L: 18.5288

Surface and Volume Properties
Accessible surface: 645.973	Positive charged surface: 426.202	Negative charged surface: 214.497	Volume: 377.75
Hydrophobic surface: 593.381	Hydrophilic surface: 52.592

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.