MMsINC Database Search


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MMsINC code: MMs00868920

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1nc(N2CCCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C23H27N3O/c1-2-17-27-19-13-11-18(12-14-19)22-24-21-10-6-5-9-20(21)23(25-22)26-15-7-3-4-8-16-26/h5-6,9-14H,2-4,7-8,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.187 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.59403	SlogP: 5.466	Reactive groups: 0

Topological Properties
Globularity: 0.0198267	Sterimol/B1: 3.16508	Sterimol/B2: 3.33772	Sterimol/B3: 4.31374
Sterimol/B4: 8.38312	Sterimol/L: 18.1977

Surface and Volume Properties
Accessible surface: 655.945	Positive charged surface: 443.932	Negative charged surface: 202.486	Volume: 370.75
Hydrophobic surface: 586.612	Hydrophilic surface: 69.333

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.