MMsINC Database Search


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MMsINC code: MMs01140640

Type: Neutral
Formula: C₂₃H₃₀N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)CCC)Cc1cc(OC)ccc1

InChI:

InChI=1/C23H30N4O3/c1-3-5-22(28)27-9-8-20-19(16-27)23(26-10-12-30-13-11-26)25-21(24-20)15-17-6-4-7-18(14-17)29-2/h4,6-7,14H,3,5,8-13,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.868 kcal/mol

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

Topological Properties
Globularity: 0.0784328	Sterimol/B1: 3.69875	Sterimol/B2: 4.14922	Sterimol/B3: 4.55668
Sterimol/B4: 8.49199	Sterimol/L: 19.8501

Surface and Volume Properties
Accessible surface: 720.021	Positive charged surface: 573.767	Negative charged surface: 146.254	Volume: 407.125
Hydrophobic surface: 616.374	Hydrophilic surface: 103.647

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.