MMsINC Database Search


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MMsINC code: MMs00239725

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncccc2C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C26H23N3O2/c30-26(28-18-20-8-3-1-4-9-20)24-12-7-17-27-25(24)29-22-13-15-23(16-14-22)31-19-21-10-5-2-6-11-21/h1-17H,18-19H2,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.079 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -5.79063	SlogP: 5.867	Reactive groups: 0

Topological Properties
Globularity: 0.0288044	Sterimol/B1: 3.1834	Sterimol/B2: 3.5116	Sterimol/B3: 4.19475
Sterimol/B4: 6.23439	Sterimol/L: 24.5168

Surface and Volume Properties
Accessible surface: 747.168	Positive charged surface: 450.576	Negative charged surface: 296.592	Volume: 407.25
Hydrophobic surface: 681.553	Hydrophilic surface: 65.615

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.