MMsINC Database Search


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MMsINC code: MMs01202368

Type: Neutral
Formula: C₂₄H₂₈N₄O₃

SMILES:

O1CCN(CC1)C(=O)CCN(CCOC)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C24H28N4O3/c1-30-16-13-28(12-11-22(29)27-14-17-31-18-15-27)24-20-9-5-6-10-21(20)25-23(26-24)19-7-3-2-4-8-19/h2-10H,11-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.087 kcal/mol

Physical Properties
Molecular Weight: 420.513 g/mol	logS: -5.44137	SlogP: 2.9985	Reactive groups: 0

Topological Properties
Globularity: 0.150827	Sterimol/B1: 2.3232	Sterimol/B2: 2.57419	Sterimol/B3: 6.94067
Sterimol/B4: 10.8953	Sterimol/L: 17.3312

Surface and Volume Properties
Accessible surface: 719.809	Positive charged surface: 523.865	Negative charged surface: 188.806	Volume: 417.75
Hydrophobic surface: 643.764	Hydrophilic surface: 76.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.