MMsINC Database Search


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MMsINC code: MMs00378856

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CNc1n2c(nc1-c1ccc(O)cc1)C=CC=C2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.224 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.88111	SlogP: 5.0304	Reactive groups: 0

Topological Properties
Globularity: 0.0475618	Sterimol/B1: 2.46346	Sterimol/B2: 2.5167	Sterimol/B3: 3.66013
Sterimol/B4: 10.7847	Sterimol/L: 16.9372

Surface and Volume Properties
Accessible surface: 611.864	Positive charged surface: 373.26	Negative charged surface: 238.604	Volume: 352.5
Hydrophobic surface: 529.322	Hydrophilic surface: 82.542

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.