MMsINC Database Search


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MMsINC code: MMs00437135

Type: Neutral
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O=C(NCCN(Cc1ccccc1)C)c1cc([n+](cc1)C)\C=N\O

InChI:

InChI=1/C18H22N4O2/c1-21(14-15-6-4-3-5-7-15)11-9-19-18(23)16-8-10-22(2)17(12-16)13-20-24/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.803 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -1.78253	SlogP: 1.8066	Reactive groups: 0

Topological Properties
Globularity: 0.0339803	Sterimol/B1: 2.7505	Sterimol/B2: 3.83868	Sterimol/B3: 4.0975
Sterimol/B4: 7.11085	Sterimol/L: 19.8815

Surface and Volume Properties
Accessible surface: 632.116	Positive charged surface: 454.676	Negative charged surface: 177.44	Volume: 330
Hydrophobic surface: 442.053	Hydrophilic surface: 190.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs00437136
ASINEX-ZINC05018113