MMsINC Database Search


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MMsINC code: MMs00873512

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1nc(N2CCCC2)c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O/c1-2-15-25-17-11-9-16(10-12-17)20-22-19-8-4-3-7-18(19)21(23-20)24-13-5-6-14-24/h3-4,7-12H,2,5-6,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.454 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.19049	SlogP: 4.6858	Reactive groups: 0

Topological Properties
Globularity: 0.0285031	Sterimol/B1: 3.31028	Sterimol/B2: 3.44643	Sterimol/B3: 4.91063
Sterimol/B4: 6.79575	Sterimol/L: 18.486

Surface and Volume Properties
Accessible surface: 626.848	Positive charged surface: 427.311	Negative charged surface: 189.287	Volume: 341.625
Hydrophobic surface: 560.596	Hydrophilic surface: 66.252

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.