MMsINC Database Search


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MMsINC code: MMs03351146

Type: Neutral
Formula: C₁₉H₂₄N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CCCC)C

InChI:

InChI=1/C19H23N5O2/c1-3-4-6-13-7-9-14(10-8-13)23-11-5-12-24-15-16(20-18(23)24)22(2)19(26)21-17(15)25/h7-10H,3-6,11-12H2,1-2H3,(H,21,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1158 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -5.49313	SlogP: 2.75257	Reactive groups: 0

Topological Properties
Globularity: 0.0455567	Sterimol/B1: 3.38275	Sterimol/B2: 3.91065	Sterimol/B3: 4.13785
Sterimol/B4: 7.59625	Sterimol/L: 17.2485

Surface and Volume Properties
Accessible surface: 626.63	Positive charged surface: 467.768	Negative charged surface: 158.862	Volume: 344.125
Hydrophobic surface: 453.341	Hydrophilic surface: 173.289

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.