MMsINC Database Search


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MMsINC code: MMs02962016

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)(C(=O)NC1CCCCCCC1)C

InChI:

InChI=1/C22H32N2O2/c1-17-10-12-18(13-11-17)16-24-20(25)14-15-22(24,2)21(26)23-19-8-6-4-3-5-7-9-19/h10-13,19H,3-9,14-16H2,1-2H3,(H,23,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.227 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -5.13283	SlogP: 4.37162	Reactive groups: 0

Topological Properties
Globularity: 0.0999402	Sterimol/B1: 3.41997	Sterimol/B2: 3.8736	Sterimol/B3: 4.80089
Sterimol/B4: 5.94904	Sterimol/L: 17.7778

Surface and Volume Properties
Accessible surface: 615.477	Positive charged surface: 412.018	Negative charged surface: 203.459	Volume: 373.125
Hydrophobic surface: 551.377	Hydrophilic surface: 64.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.