MMsINC Database Search


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MMsINC code: MMs03042607

Type: Ionized
Formula: C₂₂H₂₉N₂+

SMILES:

[NH3+]CCCCc1c2c([nH]c1-c1ccc(cc1C)C)cc(cc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.068 kcal/mol

Physical Properties
Molecular Weight: 321.488 g/mol	logS: -6.07118	SlogP: 4.63315	Reactive groups: 0

Topological Properties
Globularity: 0.128326	Sterimol/B1: 2.35389	Sterimol/B2: 3.41732	Sterimol/B3: 4.91996
Sterimol/B4: 10.0474	Sterimol/L: 15.848

Surface and Volume Properties
Accessible surface: 639.57	Positive charged surface: 453.341	Negative charged surface: 181.95	Volume: 357.625
Hydrophobic surface: 537.525	Hydrophilic surface: 102.045

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

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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Parent related molecule:

MMs03042606
PUBCHEM-ZINC03688253