MMsINC Database Search


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MMsINC code: MMs01140750

Type: Neutral
Formula: C₂₃H₃₀N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)CCC)Cc1ccc(OC)cc1

InChI:

InChI=1/C23H30N4O3/c1-3-4-22(28)27-10-9-20-19(16-27)23(26-11-13-30-14-12-26)25-21(24-20)15-17-5-7-18(29-2)8-6-17/h5-8H,3-4,9-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.961 kcal/mol

Physical Properties
Molecular Weight: 410.518 g/mol	logS: -3.6043	SlogP: 2.86374	Reactive groups: 0

Topological Properties
Globularity: 0.0821715	Sterimol/B1: 3.6738	Sterimol/B2: 3.72561	Sterimol/B3: 4.64844
Sterimol/B4: 8.83911	Sterimol/L: 19.9801

Surface and Volume Properties
Accessible surface: 720.236	Positive charged surface: 573.415	Negative charged surface: 146.821	Volume: 406.75
Hydrophobic surface: 616.149	Hydrophilic surface: 104.087

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.