MMsINC Database Search


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MMsINC code: MMs00194250

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C1C2=C(Nc3c(N(C(=O)CC)C2c2cccnc2)cccc3)CC(C1)(C)C

InChI:

InChI=1/C23H25N3O2/c1-4-20(28)26-18-10-6-5-9-16(18)25-17-12-23(2,3)13-19(27)21(17)22(26)15-8-7-11-24-14-15/h5-11,14,22,25H,4,12-13H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.841 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.20237	SlogP: 4.7301	Reactive groups: 1

Topological Properties
Globularity: 0.365784	Sterimol/B1: 2.11205	Sterimol/B2: 3.10372	Sterimol/B3: 7.45323
Sterimol/B4: 10.3097	Sterimol/L: 13.3228

Surface and Volume Properties
Accessible surface: 599.203	Positive charged surface: 410.464	Negative charged surface: 188.74	Volume: 366.75
Hydrophobic surface: 467.482	Hydrophilic surface: 131.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.