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MMsINC code: MMs01201319

Type: Neutral
Formula: C₂₄H₃₀N₄O

SMILES:

O=C(NC(C)C)CCN(CCc1ccccc1)c1nc(nc2c1cccc2)CC

InChI:

InChI=1/C24H30N4O/c1-4-22-26-21-13-9-8-12-20(21)24(27-22)28(17-15-23(29)25-18(2)3)16-14-19-10-6-5-7-11-19/h5-13,18H,4,14-17H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4939 kcal/mol

Physical Properties
Molecular Weight: 390.531 g/mol	logS: -5.10543	SlogP: 4.15594	Reactive groups: 0

Topological Properties
Globularity: 0.223503	Sterimol/B1: 2.48061	Sterimol/B2: 2.87058	Sterimol/B3: 9.28432
Sterimol/B4: 9.50721	Sterimol/L: 17.9613

Surface and Volume Properties
Accessible surface: 730.866	Positive charged surface: 483.733	Negative charged surface: 247.133	Volume: 411.5
Hydrophobic surface: 604.662	Hydrophilic surface: 126.204

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.