MMsINC Database Search


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MMsINC code: MMs00859798

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O1CCN(CC1)c1ccc(Nc2c3CCCc3nc3c2cc(cc3)C)cc1

InChI:

InChI=1/C23H25N3O/c1-16-5-10-22-20(15-16)23(19-3-2-4-21(19)25-22)24-17-6-8-18(9-7-17)26-11-13-27-14-12-26/h5-10,15H,2-4,11-14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.758 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -4.86014	SlogP: 4.61206	Reactive groups: 0

Topological Properties
Globularity: 0.125593	Sterimol/B1: 2.22193	Sterimol/B2: 4.03158	Sterimol/B3: 4.98266
Sterimol/B4: 10.8719	Sterimol/L: 15.2202

Surface and Volume Properties
Accessible surface: 632.558	Positive charged surface: 460.19	Negative charged surface: 169.247	Volume: 361.5
Hydrophobic surface: 572.867	Hydrophilic surface: 59.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.