MMsINC Database Search


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MMsINC code: MMs03065166

Type: Ionized
Formula: C₂₂H₂₉N₃O+2

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C22H27N3O/c1-15-4-9-20-19(14-15)18-10-11-23-21(22(18)24-20)16-5-7-17(8-6-16)26-13-12-25(2)3/h4-9,14,21,23-24H,10-13H2,1-3H3/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7999 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -3.89338	SlogP: 1.30399	Reactive groups: 0

Topological Properties
Globularity: 0.0520078	Sterimol/B1: 2.83582	Sterimol/B2: 2.93828	Sterimol/B3: 4.58732
Sterimol/B4: 8.23419	Sterimol/L: 19.4891

Surface and Volume Properties
Accessible surface: 668.378	Positive charged surface: 527.142	Negative charged surface: 136.756	Volume: 374.375
Hydrophobic surface: 556.683	Hydrophilic surface: 111.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs03065165
PUBCHEM-ZINC03738135