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PUBCHEM-ZINC06694721

MMsINC code: MMs03842877

Type: Ionized
Formula: C₂₇H₂₃N₄O+

SMILES:

O=C(N(Cc1ccccc1-c1ccccc1)Cc1[nH+]c[nH]c1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C27H22N4O/c32-27(26-15-14-21-10-5-7-13-25(21)30-26)31(18-23-16-28-19-29-23)17-22-11-4-6-12-24(22)20-8-2-1-3-9-20/h1-16,19H,17-18H2,(H,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1595 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.508 g/mol	logS: -6.86141	SlogP: 5.4194	Reactive groups: 0

Topological Properties
Globularity: 0.0815973	Sterimol/B1: 3.23965	Sterimol/B2: 3.5785	Sterimol/B3: 4.24304
Sterimol/B4: 9.33898	Sterimol/L: 16.1795

Surface and Volume Properties
Accessible surface: 663.801	Positive charged surface: 417.933	Negative charged surface: 239.852	Volume: 417.625
Hydrophobic surface: 545.74	Hydrophilic surface: 118.061

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03842876
PUBCHEM-ZINC06694721