MMsINC Database Search


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MMsINC code: MMs03385569

Type: Neutral
Formula: C₁₇H₂₀N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)C\C=C\C)NCc1ccccc1)C

InChI:

InChI=1/C17H19N5O2/c1-3-4-10-22-13-14(21(2)17(24)20-15(13)23)19-16(22)18-11-12-8-6-5-7-9-12/h3-9H,10-11H2,1-2H3,(H2,18,19,20,23,24)/p+1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.47968 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -3.76266	SlogP: 2.3228	Reactive groups: 0

Topological Properties
Globularity: 0.0947186	Sterimol/B1: 2.324	Sterimol/B2: 2.45005	Sterimol/B3: 4.64712
Sterimol/B4: 9.36375	Sterimol/L: 16.1353

Surface and Volume Properties
Accessible surface: 585.172	Positive charged surface: 404.513	Negative charged surface: 180.659	Volume: 315.125
Hydrophobic surface: 410.027	Hydrophilic surface: 175.145

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.