MMsINC Database Search


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MMsINC code: MMs01175422

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)N(CC)CC)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C23H27N3O2/c1-6-25(7-2)23(27)22-15-21(18-9-8-16(3)17(4)14-18)24-26(22)19-10-12-20(28-5)13-11-19/h8-15H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.907 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.77967	SlogP: 4.64674	Reactive groups: 0

Topological Properties
Globularity: 0.0483285	Sterimol/B1: 2.12029	Sterimol/B2: 2.19326	Sterimol/B3: 4.50109
Sterimol/B4: 9.88007	Sterimol/L: 17.5662

Surface and Volume Properties
Accessible surface: 675.004	Positive charged surface: 448.767	Negative charged surface: 226.238	Volume: 383.125
Hydrophobic surface: 593.234	Hydrophilic surface: 81.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.