MMsINC Database Search


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MMsINC code: MMs01925987

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

o1c2c(nc(nc2NCCc2cc(OC)c(OC)cc2)CC)c2c1cccc2

InChI:

InChI=1/C22H23N3O3/c1-4-19-24-20-15-7-5-6-8-16(15)28-21(20)22(25-19)23-12-11-14-9-10-17(26-2)18(13-14)27-3/h5-10,13H,4,11-12H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9459 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.78046	SlogP: 4.61014	Reactive groups: 0

Topological Properties
Globularity: 0.0819968	Sterimol/B1: 2.49752	Sterimol/B2: 3.99143	Sterimol/B3: 5.38432
Sterimol/B4: 9.37072	Sterimol/L: 20.2069

Surface and Volume Properties
Accessible surface: 697.046	Positive charged surface: 506.342	Negative charged surface: 185.161	Volume: 368.625
Hydrophobic surface: 595.06	Hydrophilic surface: 101.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.