MMsINC Database Search


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MMsINC code: MMs00291404

Type: Neutral
Formula: C₂₇H₂₃N₃O₂

SMILES:

O(C)c1cc2c(n(C)c(C)c2\C=C\C2=Nc3c(cccc3)C(=O)N2c2ccccc2)cc1

InChI:

InChI=1/C27H23N3O2/c1-18-21(23-17-20(32-3)13-15-25(23)29(18)2)14-16-26-28-24-12-8-7-11-22(24)27(31)30(26)19-9-5-4-6-10-19/h4-17H,1-3H3/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.015 kcal/mol

Physical Properties
Molecular Weight: 421.5 g/mol	logS: -6.73072	SlogP: 6.25832	Reactive groups: 0

Topological Properties
Globularity: 0.115029	Sterimol/B1: 2.24315	Sterimol/B2: 4.40825	Sterimol/B3: 6.97011
Sterimol/B4: 8.94597	Sterimol/L: 16.6315

Surface and Volume Properties
Accessible surface: 709.97	Positive charged surface: 449.475	Negative charged surface: 255.115	Volume: 416.25
Hydrophobic surface: 653.395	Hydrophilic surface: 56.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.