MMsINC Database Search


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MMsINC code: MMs01156290

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NC(C(C)C)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C23H27N3O/c1-15(2)18(5)24-23(27)22-14-21(19-12-11-16(3)17(4)13-19)25-26(22)20-9-7-6-8-10-20/h6-15,18H,1-5H3,(H,24,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3905 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.23882	SlogP: 4.93044	Reactive groups: 0

Topological Properties
Globularity: 0.0511356	Sterimol/B1: 2.74823	Sterimol/B2: 3.58264	Sterimol/B3: 4.05067
Sterimol/B4: 10.2944	Sterimol/L: 16.9123

Surface and Volume Properties
Accessible surface: 677.225	Positive charged surface: 403.109	Negative charged surface: 274.115	Volume: 379.125
Hydrophobic surface: 576.109	Hydrophilic surface: 101.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.