MMsINC Database Search


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MMsINC code: MMs01138196

Type: Neutral
Formula: C₂₄H₂₈N₄O₃

SMILES:

O(CC)c1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1ccc(OC)cc1)C

InChI:

InChI=1/C24H28N4O3/c1-4-31-23-8-6-5-7-21(23)27-13-15-28(16-14-27)24(29)22-17-20(25-26(22)2)18-9-11-19(30-3)12-10-18/h5-12,17H,4,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.561 kcal/mol

Physical Properties
Molecular Weight: 420.513 g/mol	logS: -4.60173	SlogP: 3.816	Reactive groups: 0

Topological Properties
Globularity: 0.0916525	Sterimol/B1: 2.31971	Sterimol/B2: 2.87892	Sterimol/B3: 7.28201
Sterimol/B4: 10.0982	Sterimol/L: 17.5251

Surface and Volume Properties
Accessible surface: 740.009	Positive charged surface: 538.982	Negative charged surface: 201.027	Volume: 414.375
Hydrophobic surface: 642.066	Hydrophilic surface: 97.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.