MMsINC Database Search


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MMsINC code: MMs00601924

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

OC(CN(c1ccccc1)c1ccccc1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C22H21N3O/c26-20(15-24-17-23-21-13-7-8-14-22(21)24)16-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,20,26H,15-16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.951 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.04166	SlogP: 4.5019	Reactive groups: 0

Topological Properties
Globularity: 0.115726	Sterimol/B1: 2.81044	Sterimol/B2: 2.91192	Sterimol/B3: 4.67387
Sterimol/B4: 9.54911	Sterimol/L: 15.1927

Surface and Volume Properties
Accessible surface: 606.275	Positive charged surface: 366.503	Negative charged surface: 239.772	Volume: 348.25
Hydrophobic surface: 557.892	Hydrophilic surface: 48.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.