MMsINC Database Search


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MMsINC code: MMs03229409

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O=C(NCCn1c2c(c3c1nc(cc3C)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H23N3O/c1-15-8-10-18(11-9-15)23(27)24-12-13-26-20-7-5-4-6-19(20)21-16(2)14-17(3)25-22(21)26/h4-11,14H,12-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9047 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -7.06865	SlogP: 4.81116	Reactive groups: 0

Topological Properties
Globularity: 0.0423402	Sterimol/B1: 3.16058	Sterimol/B2: 4.55139	Sterimol/B3: 6.04099
Sterimol/B4: 6.74344	Sterimol/L: 18.8684

Surface and Volume Properties
Accessible surface: 664.5	Positive charged surface: 393.045	Negative charged surface: 259.714	Volume: 364.75
Hydrophobic surface: 617.67	Hydrophilic surface: 46.83

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: 1

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Ions/Tautomers related molecules: no related molecules available.