MMsINC Database Search


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MMsINC code: MMs00967419

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)c2c3c(CN(CCC)C3=O)ccc2)cc1

InChI:

InChI=1/C23H27N3O3/c1-3-11-26-16-17-5-4-6-20(21(17)23(26)28)22(27)25-14-12-24(13-15-25)18-7-9-19(29-2)10-8-18/h4-10H,3,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.696 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.03751	SlogP: 3.2898	Reactive groups: 0

Topological Properties
Globularity: 0.12718	Sterimol/B1: 2.36559	Sterimol/B2: 3.89976	Sterimol/B3: 5.16766
Sterimol/B4: 9.82155	Sterimol/L: 16.9131

Surface and Volume Properties
Accessible surface: 677.817	Positive charged surface: 493.655	Negative charged surface: 184.162	Volume: 388.625
Hydrophobic surface: 576.358	Hydrophilic surface: 101.459

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.