MMsINC Database Search


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MMsINC code: MMs03153974

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C24H21N3O3/c1-27-21(18-10-11-22-23(13-18)29-16-28-22)15-26-24(27)25-14-17-6-5-9-20(12-17)30-19-7-3-2-4-8-19/h2-13,15H,14,16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.583 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.1822	SlogP: 5.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0321836	Sterimol/B1: 3.54596	Sterimol/B2: 3.75373	Sterimol/B3: 4.23522
Sterimol/B4: 5.73191	Sterimol/L: 21.914

Surface and Volume Properties
Accessible surface: 690.196	Positive charged surface: 454.744	Negative charged surface: 235.452	Volume: 383.125
Hydrophobic surface: 594.543	Hydrophilic surface: 95.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.