MMsINC Database Search


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MMsINC code: MMs02816886

Type: Neutral
Formula: C₂₆H₂₁N₄O+

SMILES:

O=C(NCc1nc2c(cc1)ccc1c2nccc1)c1ccc[n+](c1)Cc1ccccc1

InChI:

InChI=1/C26H20N4O/c31-26(22-9-5-15-30(18-22)17-19-6-2-1-3-7-19)28-16-23-13-12-21-11-10-20-8-4-14-27-24(20)25(21)29-23/h1-15,18H,16-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.401 kcal/mol

Physical Properties
Molecular Weight: 405.481 g/mol	logS: -5.00829	SlogP: 4.5816	Reactive groups: 0

Topological Properties
Globularity: 0.0657477	Sterimol/B1: 3.39976	Sterimol/B2: 3.47956	Sterimol/B3: 5.58573
Sterimol/B4: 7.77764	Sterimol/L: 18.7535

Surface and Volume Properties
Accessible surface: 712.335	Positive charged surface: 437.867	Negative charged surface: 264.274	Volume: 399.125
Hydrophobic surface: 599.684	Hydrophilic surface: 112.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.