MMsINC Database Search


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MMsINC code: MMs01080676

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O=C(N(C(CC)(C(=O)Nc1c(cccc1C)C)C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C24H27N3O2/c1-6-24(4,23(29)26-21-16(2)10-9-11-17(21)3)27(5)22(28)20-15-14-18-12-7-8-13-19(18)25-20/h7-15H,6H2,1-5H3,(H,26,29)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.756 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -5.34004	SlogP: 4.73104	Reactive groups: 0

Topological Properties
Globularity: 0.168361	Sterimol/B1: 2.51725	Sterimol/B2: 2.68199	Sterimol/B3: 6.75421
Sterimol/B4: 8.63106	Sterimol/L: 16.5395

Surface and Volume Properties
Accessible surface: 636.29	Positive charged surface: 370.289	Negative charged surface: 260.419	Volume: 390.375
Hydrophobic surface: 559.936	Hydrophilic surface: 76.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.