MMsINC Database Search


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MMsINC code: MMs02879891

Type: Neutral
Formula: C₂₂H₃₀N₂

SMILES:

N(C)(C)c1ccc(cc1)C1(CCCCC1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H30N2/c1-23(2)20-12-8-18(9-13-20)22(16-6-5-7-17-22)19-10-14-21(15-11-19)24(3)4/h8-15H,5-7,16-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.994 kcal/mol

Physical Properties
Molecular Weight: 322.496 g/mol	logS: -5.83014	SlogP: 5.0688	Reactive groups: 0

Topological Properties
Globularity: 0.150884	Sterimol/B1: 2.13786	Sterimol/B2: 2.30225	Sterimol/B3: 5.15297
Sterimol/B4: 9.15578	Sterimol/L: 15.9707

Surface and Volume Properties
Accessible surface: 602.941	Positive charged surface: 492.726	Negative charged surface: 110.215	Volume: 352.125
Hydrophobic surface: 602.716	Hydrophilic surface: 0.22500000000002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.