MMsINC Database Search


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MMsINC code: MMs01172231

Type: Neutral
Formula: C₂₃H₃₀N₄O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1ccc(cc1)CCCC)C

InChI:

InChI=1/C23H30N4O2/c1-3-4-5-18-6-8-19(9-7-18)23(28)27-11-10-21-20(16-27)22(25-17(2)24-21)26-12-14-29-15-13-26/h6-9H,3-5,10-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.986 kcal/mol

Physical Properties
Molecular Weight: 394.519 g/mol	logS: -4.97459	SlogP: 3.42906	Reactive groups: 0

Topological Properties
Globularity: 0.0842489	Sterimol/B1: 3.59233	Sterimol/B2: 4.08424	Sterimol/B3: 5.76077
Sterimol/B4: 6.29814	Sterimol/L: 18.8747

Surface and Volume Properties
Accessible surface: 682.148	Positive charged surface: 516.062	Negative charged surface: 166.086	Volume: 395.25
Hydrophobic surface: 581.445	Hydrophilic surface: 100.703

Pharmacophoric Properties
Hydrogen bond donors: 0	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.