MMsINC Database Search


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MMsINC code: MMs03041806

Type: Neutral
Formula: C₂₂H₂₈N₂

SMILES:

[nH]1c2c(cc(cc2)CC)c(CCCCN)c1-c1cc(cc(c1)C)C

InChI:

InChI=1/C22H28N2/c1-4-17-8-9-21-20(14-17)19(7-5-6-10-23)22(24-21)18-12-15(2)11-16(3)13-18/h8-9,11-14,24H,4-7,10,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9022 kcal/mol

Physical Properties
Molecular Weight: 320.48 g/mol	logS: -6.13687	SlogP: 5.29548	Reactive groups: 0

Topological Properties
Globularity: 0.132732	Sterimol/B1: 3.83576	Sterimol/B2: 5.18505	Sterimol/B3: 5.6286
Sterimol/B4: 7.45502	Sterimol/L: 15.7279

Surface and Volume Properties
Accessible surface: 647.799	Positive charged surface: 447.659	Negative charged surface: 195.615	Volume: 354.625
Hydrophobic surface: 535.506	Hydrophilic surface: 112.293

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

MMs03041807
PUBCHEM-ZINC03687044