MMsINC Database Search


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MMsINC code: MMs01192626

Type: Neutral
Formula: C₂₄H₃₃N₃O₂

SMILES:

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

InChI:

InChI=1/C24H33N3O2/c1-7-18(4)27(24(29)19-11-9-10-17(3)14-19)16-20-15-21(25-23(28)8-2)12-13-22(20)26(5)6/h9-15,18H,7-8,16H2,1-6H3,(H,25,28)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=314.794 kcal/mol

Physical Properties
Molecular Weight: 395.547 g/mol	logS: -4.86166	SlogP: 5.11682	Reactive groups: 0

Topological Properties
Globularity: 0.300048	Sterimol/B1: 2.23849	Sterimol/B2: 4.20854	Sterimol/B3: 6.63094
Sterimol/B4: 9.28891	Sterimol/L: 15.7063

Surface and Volume Properties
Accessible surface: 659.769	Positive charged surface: 461.809	Negative charged surface: 197.961	Volume: 406.5
Hydrophobic surface: 532.338	Hydrophilic surface: 127.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.