MMsINC Database Search


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MMsINC code: MMs01139070

Type: Neutral
Formula: C₂₅H₂₉N₃O

SMILES:

O=C(Nc1cccc(C)c1C)N(Cc1n(ccc1)Cc1ccccc1C)CC=C

InChI:

InChI=1/C25H29N3O/c1-5-15-28(25(29)26-24-14-8-11-19(2)21(24)4)18-23-13-9-16-27(23)17-22-12-7-6-10-20(22)3/h5-14,16H,1,15,17-18H2,2-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3602 kcal/mol

Physical Properties
Molecular Weight: 387.527 g/mol	logS: -4.95269	SlogP: 6.21456	Reactive groups: 0

Topological Properties
Globularity: 0.103008	Sterimol/B1: 2.29895	Sterimol/B2: 4.44513	Sterimol/B3: 5.37658
Sterimol/B4: 8.34256	Sterimol/L: 18.6061

Surface and Volume Properties
Accessible surface: 683.901	Positive charged surface: 395.237	Negative charged surface: 288.664	Volume: 411.875
Hydrophobic surface: 592.038	Hydrophilic surface: 91.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.