MMsINC Database Search


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MMsINC code: MMs03366402

Type: Neutral
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)Cc1ccccc1)NCCCC)C

InChI:

InChI=1/C18H23N5O2/c1-4-5-11-19-17-20-15-14(16(24)22(3)18(25)21(15)2)23(17)12-13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H,19,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0413372 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -3.87424	SlogP: 2.4707	Reactive groups: 0

Topological Properties
Globularity: 0.0756734	Sterimol/B1: 3.58423	Sterimol/B2: 3.71289	Sterimol/B3: 5.33776
Sterimol/B4: 7.59521	Sterimol/L: 16.4254

Surface and Volume Properties
Accessible surface: 609.392	Positive charged surface: 462.193	Negative charged surface: 147.199	Volume: 337.25
Hydrophobic surface: 484.961	Hydrophilic surface: 124.431

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.