MMsINC Database Search


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MMsINC code: MMs03864507

Type: Neutral
Formula: C₂₄H₂₁N₄O+

SMILES:

O=C1N2C=C(C=CC2=NC(=C1)C[n+]1c2c([nH]c1Cc1ccccc1)cccc2)C

InChI:

InChI=1/C24H20N4O/c1-17-11-12-22-25-19(14-24(29)28(22)15-17)16-27-21-10-6-5-9-20(21)26-23(27)13-18-7-3-2-4-8-18/h2-12,14-15H,13,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4101 kcal/mol

Physical Properties
Molecular Weight: 381.459 g/mol	logS: -5.522	SlogP: 3.91077	Reactive groups: 0

Topological Properties
Globularity: 0.0883246	Sterimol/B1: 2.92138	Sterimol/B2: 3.73143	Sterimol/B3: 4.65231
Sterimol/B4: 8.49384	Sterimol/L: 17.6594

Surface and Volume Properties
Accessible surface: 641.35	Positive charged surface: 373.049	Negative charged surface: 268.302	Volume: 372.125
Hydrophobic surface: 545.474	Hydrophilic surface: 95.876

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