MMsINC Database Search


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MMsINC code: MMs01433222

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1cc(nc2n(ncc12)C(C)C)-c1ccccc1

InChI:

InChI=1/C24H24N4O2/c1-16(2)28-23-21(15-26-28)20(13-22(27-23)18-7-5-4-6-8-18)24(29)25-14-17-9-11-19(30-3)12-10-17/h4-13,15-16H,14H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9998 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -6.55454	SlogP: 4.9797	Reactive groups: 0

Topological Properties
Globularity: 0.0434773	Sterimol/B1: 2.34557	Sterimol/B2: 4.02541	Sterimol/B3: 5.44
Sterimol/B4: 9.12914	Sterimol/L: 19.5816

Surface and Volume Properties
Accessible surface: 720.868	Positive charged surface: 465.295	Negative charged surface: 244.706	Volume: 399.5
Hydrophobic surface: 607.88	Hydrophilic surface: 112.988

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.