MMsINC Database Search


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MMsINC code: MMs01021990

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

o1nc(c2cc(ccc12)C)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C24H21N3O2/c1-3-27-21-7-5-4-6-17(21)18-13-16(9-10-22(18)27)25-24(28)14-20-19-12-15(2)8-11-23(19)29-26-20/h4-13H,3,14H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7453 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.89401	SlogP: 5.71159	Reactive groups: 0

Topological Properties
Globularity: 0.0857123	Sterimol/B1: 3.22395	Sterimol/B2: 4.66866	Sterimol/B3: 4.78449
Sterimol/B4: 7.86066	Sterimol/L: 17.5693

Surface and Volume Properties
Accessible surface: 665.955	Positive charged surface: 380.928	Negative charged surface: 269.784	Volume: 375.25
Hydrophobic surface: 582.774	Hydrophilic surface: 83.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.