MMsINC Database Search


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MMsINC code: MMs01674231

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)Nc1ccc(Oc3ccccc3)cc1)cccc2

InChI:

InChI=1/C25H23N3O3/c29-24(26-19-10-12-21(13-11-19)30-20-6-2-1-3-7-20)18-14-16-28(17-15-18)25-27-22-8-4-5-9-23(22)31-25/h1-13,18H,14-17H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.759 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -6.63204	SlogP: 5.4752	Reactive groups: 0

Topological Properties
Globularity: 0.0252389	Sterimol/B1: 2.55468	Sterimol/B2: 2.89839	Sterimol/B3: 4.65962
Sterimol/B4: 6.08845	Sterimol/L: 24.1883

Surface and Volume Properties
Accessible surface: 715.985	Positive charged surface: 450.254	Negative charged surface: 265.731	Volume: 397
Hydrophobic surface: 635.757	Hydrophilic surface: 80.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.