MMsINC Database Search


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MMsINC code: MMs01138177

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O=C(N1CCCCC1)c1cc(NC(=O)c2ccccc2C)ccc1N(C)C

InChI:

InChI=1/C22H27N3O2/c1-16-9-5-6-10-18(16)21(26)23-17-11-12-20(24(2)3)19(15-17)22(27)25-13-7-4-8-14-25/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.762 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.55049	SlogP: 3.93942	Reactive groups: 0

Topological Properties
Globularity: 0.096379	Sterimol/B1: 2.39565	Sterimol/B2: 4.80843	Sterimol/B3: 5.36217
Sterimol/B4: 6.72249	Sterimol/L: 16.5117

Surface and Volume Properties
Accessible surface: 640.462	Positive charged surface: 462.312	Negative charged surface: 178.149	Volume: 369.75
Hydrophobic surface: 588.43	Hydrophilic surface: 52.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.