MMsINC Database Search


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MMsINC code: MMs01686050

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O=C(Nc1ccccc1N1CCCC1)c1cc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C23H23N3O/c27-23(25-20-9-3-4-10-22(20)26-13-5-6-14-26)18-15-21(16-11-12-16)24-19-8-2-1-7-17(18)19/h1-4,7-10,15-16H,5-6,11-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.907 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -5.03809	SlogP: 4.9647	Reactive groups: 0

Topological Properties
Globularity: 0.0626166	Sterimol/B1: 3.00866	Sterimol/B2: 3.34305	Sterimol/B3: 3.70399
Sterimol/B4: 9.41088	Sterimol/L: 15.4666

Surface and Volume Properties
Accessible surface: 636.572	Positive charged surface: 405.287	Negative charged surface: 225.749	Volume: 357.625
Hydrophobic surface: 538.399	Hydrophilic surface: 98.173

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.