MMsINC Database Search


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MMsINC code: MMs01193284

Type: Neutral
Formula: C₂₄H₃₃N₃O₂

SMILES:

O=C(N(Cc1cc(NC(=O)CC)ccc1N(C)C)CC(C)C)c1cc(ccc1)C

InChI:

InChI=1/C24H33N3O2/c1-7-23(28)25-21-11-12-22(26(5)6)20(14-21)16-27(15-17(2)3)24(29)19-10-8-9-18(4)13-19/h8-14,17H,7,15-16H2,1-6H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.982 kcal/mol

Physical Properties
Molecular Weight: 395.547 g/mol	logS: -4.73622	SlogP: 4.97432	Reactive groups: 0

Topological Properties
Globularity: 0.160295	Sterimol/B1: 3.53416	Sterimol/B2: 5.31515	Sterimol/B3: 6.20745
Sterimol/B4: 6.70786	Sterimol/L: 17.8086

Surface and Volume Properties
Accessible surface: 687.638	Positive charged surface: 480.219	Negative charged surface: 207.419	Volume: 414.125
Hydrophobic surface: 566.481	Hydrophilic surface: 121.157

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.