MMsINC Database Search


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MMsINC code: MMs03446624

Type: Neutral
Formula: C₂₂H₃₀N₄O₂+2

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1[n+](c2c([nH]1)cccc2)CC[NH+](CC)CC

InChI:

InChI=1/C22H28N4O2/c1-4-25(5-2)15-16-26-20-10-8-7-9-19(20)23-22(26)24-21(27)17-11-13-18(14-12-17)28-6-3/h7-14H,4-6,15-16H2,1-3H3,(H,23,24,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8551 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -5.15144	SlogP: 2.2975	Reactive groups: 0

Topological Properties
Globularity: 0.0430577	Sterimol/B1: 2.28499	Sterimol/B2: 2.38844	Sterimol/B3: 5.2346
Sterimol/B4: 11.023	Sterimol/L: 18.4906

Surface and Volume Properties
Accessible surface: 707.526	Positive charged surface: 488.714	Negative charged surface: 218.812	Volume: 399
Hydrophobic surface: 552.046	Hydrophilic surface: 155.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.