MMsINC Database Search


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MMsINC code: MMs00999630

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc(Nc2cc(ccc2)C)c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O2/c1-15-7-6-8-17(13-15)24-23-18-9-4-5-10-19(18)25-22(26-23)16-11-12-20(27-2)21(14-16)28-3/h4-14H,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.255 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.32634	SlogP: 5.36602	Reactive groups: 0

Topological Properties
Globularity: 0.0271238	Sterimol/B1: 2.38956	Sterimol/B2: 3.40579	Sterimol/B3: 4.06312
Sterimol/B4: 10.95	Sterimol/L: 16.295

Surface and Volume Properties
Accessible surface: 643.169	Positive charged surface: 425.082	Negative charged surface: 207.865	Volume: 365.375
Hydrophobic surface: 585.805	Hydrophilic surface: 57.364

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.