MMsINC Database Search


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MMsINC code: MMs00876903

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)N1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.36 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.78087	SlogP: 4.6131	Reactive groups: 0

Topological Properties
Globularity: 0.0996935	Sterimol/B1: 2.14625	Sterimol/B2: 5.25689	Sterimol/B3: 5.66522
Sterimol/B4: 6.46137	Sterimol/L: 16.7092

Surface and Volume Properties
Accessible surface: 631.555	Positive charged surface: 437.604	Negative charged surface: 183.393	Volume: 356.625
Hydrophobic surface: 582.134	Hydrophilic surface: 49.421

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.