MMsINC Database Search


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MMsINC code: MMs00378848

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CNc1n2C=C(C=Cc2nc1-c1ccccc1O)C

InChI:

InChI=1/C22H21N3O2/c1-15-7-12-20-24-21(18-5-3-4-6-19(18)26)22(25(20)14-15)23-13-16-8-10-17(27-2)11-9-16/h3-12,14,23,26H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.798 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.5919	SlogP: 5.0304	Reactive groups: 0

Topological Properties
Globularity: 0.0592755	Sterimol/B1: 2.21377	Sterimol/B2: 3.30584	Sterimol/B3: 4.04328
Sterimol/B4: 12.6785	Sterimol/L: 16.1812

Surface and Volume Properties
Accessible surface: 632.627	Positive charged surface: 398.336	Negative charged surface: 234.291	Volume: 351.25
Hydrophobic surface: 568.14	Hydrophilic surface: 64.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.