MMsINC Database Search


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MMsINC code: MMs01819039

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)CNc1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C24H25N3O2/c1-17-8-10-18(11-9-17)16-27-21-7-5-4-6-20(21)26-24(27)25-15-19-12-13-22(28-2)23(14-19)29-3/h4-14H,15-16H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4602 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -6.20727	SlogP: 5.55512	Reactive groups: 0

Topological Properties
Globularity: 0.094232	Sterimol/B1: 2.19267	Sterimol/B2: 3.64374	Sterimol/B3: 4.32733
Sterimol/B4: 10.7383	Sterimol/L: 16.8506

Surface and Volume Properties
Accessible surface: 694.985	Positive charged surface: 479.682	Negative charged surface: 215.303	Volume: 394.125
Hydrophobic surface: 630.01	Hydrophilic surface: 64.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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.