MMsINC Database Search


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MMsINC code: MMs00330680

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C1N(CC(C1)c1nc2c(n1Cc1cc(ccc1C)C)cccc2)CC=C

InChI:

InChI=1/C23H25N3O/c1-4-11-25-14-19(13-22(25)27)23-24-20-7-5-6-8-21(20)26(23)15-18-12-16(2)9-10-17(18)3/h4-10,12,19H,1,11,13-15H2,2-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8183 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -4.74931	SlogP: 4.46974	Reactive groups: 0

Topological Properties
Globularity: 0.165518	Sterimol/B1: 2.26975	Sterimol/B2: 4.06704	Sterimol/B3: 4.84416
Sterimol/B4: 10.3064	Sterimol/L: 14.3264

Surface and Volume Properties
Accessible surface: 619.157	Positive charged surface: 374.352	Negative charged surface: 244.806	Volume: 370.5
Hydrophobic surface: 498.442	Hydrophilic surface: 120.715

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

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Ions/Tautomers related molecules: no related molecules available.