MMsINC Database Search


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MMsINC code: MMs03248466

Type: Neutral
Formula: C₂₇H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)C(n1nnc2c1cccc2)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H23N3O2/c1-32-23-18-16-20(17-19-23)26(30-25-15-9-8-14-24(25)28-29-30)27(31,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-19,26,31H,1H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.328 kcal/mol

Physical Properties
Molecular Weight: 421.5 g/mol	logS: -6.20221	SlogP: 5.3724	Reactive groups: 0

Topological Properties
Globularity: 0.225014	Sterimol/B1: 3.16629	Sterimol/B2: 3.32927	Sterimol/B3: 5.53911
Sterimol/B4: 8.65585	Sterimol/L: 15.0433

Surface and Volume Properties
Accessible surface: 662.074	Positive charged surface: 389.765	Negative charged surface: 272.309	Volume: 410.75
Hydrophobic surface: 596.312	Hydrophilic surface: 65.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.