MMsINC Database Search


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MMsINC code: MMs03065334

Type: Ionized
Formula: C₂₂H₂₉N₃O+2

SMILES:

O(CC[NH+](C)C)c1cc(ccc1)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C22H27N3O/c1-15-7-8-20-19(13-15)18-9-10-23-21(22(18)24-20)16-5-4-6-17(14-16)26-12-11-25(2)3/h4-8,13-14,21,23-24H,9-12H2,1-3H3/p+2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6816 kcal/mol

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

Topological Properties
Globularity: 0.0903735	Sterimol/B1: 3.22016	Sterimol/B2: 4.36524	Sterimol/B3: 5.31944
Sterimol/B4: 7.80624	Sterimol/L: 18.4371

Surface and Volume Properties
Accessible surface: 671.125	Positive charged surface: 521.457	Negative charged surface: 143.397	Volume: 374.125
Hydrophobic surface: 561.377	Hydrophilic surface: 109.748

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:

MMs03065333
PUBCHEM-ZINC03738374