MMsINC Database Search


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MMsINC code: MMs01036555

Type: Neutral
Formula: C₂₄H₃₂N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)CCc1c(c2c(nc1C)n(nc2C)C(C)(C)C)C

InChI:

InChI=1/C24H32N4O2/c1-15-19(12-13-21(29)25-14-18-10-8-9-11-20(18)30-7)16(2)26-23-22(15)17(3)27-28(23)24(4,5)6/h8-11H,12-14H2,1-7H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.536 kcal/mol

Physical Properties
Molecular Weight: 408.546 g/mol	logS: -5.53066	SlogP: 4.94703	Reactive groups: 0

Topological Properties
Globularity: 0.069988	Sterimol/B1: 2.70842	Sterimol/B2: 3.56916	Sterimol/B3: 4.8136
Sterimol/B4: 8.19483	Sterimol/L: 19.4819

Surface and Volume Properties
Accessible surface: 740.733	Positive charged surface: 510.699	Negative charged surface: 223.977	Volume: 420.375
Hydrophobic surface: 632.881	Hydrophilic surface: 107.852

Pharmacophoric Properties
Hydrogen bond donors: 1	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.