MMsINC Database Search


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MMsINC code: MMs03791737

Type: Neutral
Formula: C₂₂H₂₉N₄O₃+

SMILES:

O1CCN(CC1)CCn1c2c([n+](CC(O)COc3ccccc3)c1N)cccc2

InChI:

InChI=1/C22H28N4O3/c23-22-25(11-10-24-12-14-28-15-13-24)20-8-4-5-9-21(20)26(22)16-18(27)17-29-19-6-2-1-3-7-19/h1-9,18,23,27H,10-17H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9826 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -3.72238	SlogP: 1.8159	Reactive groups: 0

Topological Properties
Globularity: 0.0437423	Sterimol/B1: 3.42797	Sterimol/B2: 3.51835	Sterimol/B3: 4.06357
Sterimol/B4: 7.61796	Sterimol/L: 21.2054

Surface and Volume Properties
Accessible surface: 702.934	Positive charged surface: 502.593	Negative charged surface: 200.341	Volume: 394
Hydrophobic surface: 585.385	Hydrophilic surface: 117.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.