MMsINC Database Search


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MMsINC code: MMs03366964

Type: Neutral
Formula: C₁₉H₂₆N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCCc1ccccc1)NCCC)C

InChI:

InChI=1/C19H25N5O2/c1-4-12-20-18-21-16-15(17(25)23(3)19(26)22(16)2)24(18)13-8-11-14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,20,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.86999 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -3.62226	SlogP: 2.66507	Reactive groups: 0

Topological Properties
Globularity: 0.0990336	Sterimol/B1: 2.42577	Sterimol/B2: 3.4712	Sterimol/B3: 3.91001
Sterimol/B4: 12.7574	Sterimol/L: 15.5416

Surface and Volume Properties
Accessible surface: 652.624	Positive charged surface: 491.78	Negative charged surface: 160.844	Volume: 356.25
Hydrophobic surface: 521.178	Hydrophilic surface: 131.446

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.