MMsINC Database Search


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MMsINC code: MMs03438001

Type: Ionized
Formula: C₂₇H₂₄N₄O

SMILES:

[O-]CC[n+]1cnc2n(Cc3ccccc3)c(c(c2c1N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H23N4O/c28-26-24-23(21-12-6-2-7-13-21)25(22-14-8-3-9-15-22)31(18-20-10-4-1-5-11-20)27(24)29-19-30(26)16-17-32/h1-15,19,28H,16-18H2/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0499 kcal/mol

Physical Properties
Molecular Weight: 420.516 g/mol	logS: -8.06891	SlogP: 5.2516	Reactive groups: 0

Topological Properties
Globularity: 0.181886	Sterimol/B1: 2.36145	Sterimol/B2: 2.87084	Sterimol/B3: 5.95974
Sterimol/B4: 11.364	Sterimol/L: 16.0745

Surface and Volume Properties
Accessible surface: 681.556	Positive charged surface: 428.123	Negative charged surface: 249.475	Volume: 426.25
Hydrophobic surface: 553.797	Hydrophilic surface: 127.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs03438000
PUBCHEM-ZINC05905174