MMsINC Database Search


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MMsINC code: MMs00964825

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C22H23N3O2/c1-15-11-16(2)13-17(12-15)23-21-14-19(18-5-3-4-6-20(18)24-21)22(26)25-7-9-27-10-8-25/h3-6,11-14H,7-10H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.633 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.18446	SlogP: 4.06764	Reactive groups: 0

Topological Properties
Globularity: 0.0570761	Sterimol/B1: 2.84537	Sterimol/B2: 4.25311	Sterimol/B3: 4.59839
Sterimol/B4: 6.88003	Sterimol/L: 16.6528

Surface and Volume Properties
Accessible surface: 627.709	Positive charged surface: 423.083	Negative charged surface: 200.185	Volume: 357.375
Hydrophobic surface: 553.32	Hydrophilic surface: 74.389

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.