MMsINC Database Search


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MMsINC code: MMs03525655

Type: Neutral
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCC)NCCc1ccccc1)C

InChI:

InChI=1/C18H23N5O2/c1-3-4-12-23-14-15(22(2)18(25)21-16(14)24)20-17(23)19-11-10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H2,19,20,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.34028 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -4.0417	SlogP: 2.32287	Reactive groups: 0

Topological Properties
Globularity: 0.0721328	Sterimol/B1: 2.46725	Sterimol/B2: 2.8211	Sterimol/B3: 4.69903
Sterimol/B4: 11.2792	Sterimol/L: 16.0466

Surface and Volume Properties
Accessible surface: 627.311	Positive charged surface: 445.539	Negative charged surface: 181.772	Volume: 337.375
Hydrophobic surface: 448.742	Hydrophilic surface: 178.569

Pharmacophoric Properties
Hydrogen bond donors: 1	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.