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MMsINC code: MMs03028362

Type: Neutral
Formula: C₂₂H₃₀N₂

SMILES:

N1(CCN(CC1)C(Cc1ccccc1)C)C(Cc1ccccc1)C

InChI:

InChI=1/C22H30N2/c1-19(17-21-9-5-3-6-10-21)23-13-15-24(16-14-23)20(2)18-22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.714 kcal/mol

Physical Properties
Molecular Weight: 322.496 g/mol	logS: -3.84832	SlogP: 3.86634	Reactive groups: 0

Topological Properties
Globularity: 0.0829815	Sterimol/B1: 2.38222	Sterimol/B2: 3.89849	Sterimol/B3: 5.13456
Sterimol/B4: 6.73735	Sterimol/L: 17.3431

Surface and Volume Properties
Accessible surface: 612.383	Positive charged surface: 401.288	Negative charged surface: 211.095	Volume: 357
Hydrophobic surface: 575.536	Hydrophilic surface: 36.847

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

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

MMs03028363
PUBCHEM-ZINC03632880