MMsINC Database Search


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MMsINC code: MMs00873501

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1nc(N2CCC(CC2)C)c2c(n1)cccc2

InChI:

InChI=1/C23H27N3O/c1-3-16-27-19-10-8-18(9-11-19)22-24-21-7-5-4-6-20(21)23(25-22)26-14-12-17(2)13-15-26/h4-11,17H,3,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.13 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.90748	SlogP: 5.3219	Reactive groups: 0

Topological Properties
Globularity: 0.0339413	Sterimol/B1: 3.6226	Sterimol/B2: 3.62593	Sterimol/B3: 4.32441
Sterimol/B4: 9.18934	Sterimol/L: 17.7416

Surface and Volume Properties
Accessible surface: 676.977	Positive charged surface: 461.231	Negative charged surface: 206.314	Volume: 377.125
Hydrophobic surface: 591.071	Hydrophilic surface: 85.906

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.