MMsINC Database Search


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MMsINC code: MMs02758865

Type: Neutral
Formula: C₂₃H₂₁N₅O₄

SMILES:

O(C)c1cc(Cc2nccc3c2cc(OC)c(OC)c3)c(NN=C(C#N)C#N)cc1OC

InChI:

InChI=1/C23H21N5O4/c1-29-20-8-14-5-6-26-19(17(14)10-22(20)31-3)7-15-9-21(30-2)23(32-4)11-18(15)28-27-16(12-24)13-25/h5-6,8-11,28H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.868 kcal/mol

Physical Properties
Molecular Weight: 431.452 g/mol	logS: -5.06966	SlogP: 3.67504	Reactive groups: 0

Topological Properties
Globularity: 0.137231	Sterimol/B1: 2.40266	Sterimol/B2: 5.05973	Sterimol/B3: 6.04151
Sterimol/B4: 7.8578	Sterimol/L: 17.0932

Surface and Volume Properties
Accessible surface: 680.523	Positive charged surface: 491.93	Negative charged surface: 179.73	Volume: 403.125
Hydrophobic surface: 488.102	Hydrophilic surface: 192.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
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.