MMsINC Database Search


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MMsINC code: MMs01451354

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(NCC1CCCCC1)c1ccccc1Nc1cccc(C)c1C

InChI:

InChI=1/C22H28N2O/c1-16-9-8-14-20(17(16)2)24-21-13-7-6-12-19(21)22(25)23-15-18-10-4-3-5-11-18/h6-9,12-14,18,24H,3-5,10-11,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.342 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -5.96009	SlogP: 5.35714	Reactive groups: 0

Topological Properties
Globularity: 0.0863267	Sterimol/B1: 2.3903	Sterimol/B2: 3.95383	Sterimol/B3: 4.73477
Sterimol/B4: 9.98828	Sterimol/L: 16.5513

Surface and Volume Properties
Accessible surface: 626.099	Positive charged surface: 430.009	Negative charged surface: 196.09	Volume: 356.375
Hydrophobic surface: 597.27	Hydrophilic surface: 28.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.