MMsINC Database Search


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MMsINC code: MMs03423604

Type: Neutral
Formula: C₂₂H₃₀N₅O₂+

SMILES:

O=C1N(CCCCCC)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1cc(ccc1)C)C

InChI:

InChI=1/C22H29N5O2/c1-4-5-6-7-12-27-20(28)18-19(24(3)22(27)29)23-21-25(13-9-14-26(18)21)17-11-8-10-16(2)15-17/h8,10-11,15H,4-7,9,12-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6166 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -5.91612	SlogP: 4.01112	Reactive groups: 0

Topological Properties
Globularity: 0.0661675	Sterimol/B1: 2.74333	Sterimol/B2: 5.4176	Sterimol/B3: 5.4349
Sterimol/B4: 5.79133	Sterimol/L: 21.2389

Surface and Volume Properties
Accessible surface: 712.238	Positive charged surface: 548.353	Negative charged surface: 163.885	Volume: 398.125
Hydrophobic surface: 599.213	Hydrophilic surface: 113.025

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.