MMsINC Database Search


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MMsINC code: MMs03424543

Type: Neutral
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCC)-c1ccncc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2723 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -3.9724	SlogP: 2.7565	Reactive groups: 0

Topological Properties
Globularity: 0.117432	Sterimol/B1: 2.22145	Sterimol/B2: 2.63107	Sterimol/B3: 5.17741
Sterimol/B4: 8.82959	Sterimol/L: 14.6107

Surface and Volume Properties
Accessible surface: 592.98	Positive charged surface: 436.372	Negative charged surface: 156.607	Volume: 333.875
Hydrophobic surface: 392.354	Hydrophilic surface: 200.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.