MMsINC Database Search


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MMsINC code: MMs00314864

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/C1=Nc2c(cccc2)C(=O)N1CC)CCC

InChI:

InChI=1/C22H21N3O2/c1-3-13-25-19-12-8-6-9-15(19)17(22(25)27)14-20-23-18-11-7-5-10-16(18)21(26)24(20)4-2/h5-12,14H,3-4,13H2,1-2H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7678 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.4699	SlogP: 4.0325	Reactive groups: 0

Topological Properties
Globularity: 0.0367862	Sterimol/B1: 2.6835	Sterimol/B2: 2.72217	Sterimol/B3: 3.14363
Sterimol/B4: 9.58651	Sterimol/L: 14.5344

Surface and Volume Properties
Accessible surface: 617.1	Positive charged surface: 386.041	Negative charged surface: 231.059	Volume: 352.75
Hydrophobic surface: 517.412	Hydrophilic surface: 99.688

Pharmacophoric Properties
Hydrogen bond donors: 0	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.