MMsINC Database Search


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MMsINC code: MMs03065900

Type: Ionized
Formula: C₂₁H₂₇N₂+

SMILES:

[NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1C)C)C

InChI:

InChI=1/C21H26N2/c1-14-7-9-17(16(3)12-14)21-18(6-4-5-11-22)19-13-15(2)8-10-20(19)23-21/h7-10,12-13,23H,4-6,11,22H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.563 kcal/mol

Physical Properties
Molecular Weight: 307.461 g/mol	logS: -5.59726	SlogP: 4.32473	Reactive groups: 0

Topological Properties
Globularity: 0.125029	Sterimol/B1: 3.29335	Sterimol/B2: 3.42841	Sterimol/B3: 4.79342
Sterimol/B4: 9.36422	Sterimol/L: 15.9133

Surface and Volume Properties
Accessible surface: 624.679	Positive charged surface: 446.193	Negative charged surface: 174.495	Volume: 342.25
Hydrophobic surface: 521.878	Hydrophilic surface: 102.801

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

search links for this molecule:

Parent related molecule:

MMs03065899
PUBCHEM-ZINC03739624