MMsINC Database Search


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MMsINC code: MMs03423789

Type: Neutral
Formula: C₂₂H₃₀N₅O₂+

SMILES:

O=C1N(CCCCC)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CC)C

InChI:

InChI=1/C22H29N5O2/c1-4-6-7-13-27-20(28)18-19(24(3)22(27)29)23-21-25(14-8-15-26(18)21)17-11-9-16(5-2)10-12-17/h9-12H,4-8,13-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8354 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -5.91612	SlogP: 3.87497	Reactive groups: 0

Topological Properties
Globularity: 0.0410151	Sterimol/B1: 2.87218	Sterimol/B2: 4.29112	Sterimol/B3: 4.9768
Sterimol/B4: 6.50423	Sterimol/L: 20.693

Surface and Volume Properties
Accessible surface: 707.739	Positive charged surface: 543.735	Negative charged surface: 164.004	Volume: 399
Hydrophobic surface: 569.972	Hydrophilic surface: 137.767

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.