MMsINC Database Search


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MMsINC code: MMs01633932

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C(C)c1ccc(N2CCN(CC2)C(=O)c2cc3c([nH]c(C)c3C)cc2)cc1

InChI:

InChI=1/C23H25N3O2/c1-15-16(2)24-22-9-6-19(14-21(15)22)23(28)26-12-10-25(11-13-26)20-7-4-18(5-8-20)17(3)27/h4-9,14,24H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.429 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.37164	SlogP: 3.94974	Reactive groups: 0

Topological Properties
Globularity: 0.0724861	Sterimol/B1: 2.37186	Sterimol/B2: 3.04348	Sterimol/B3: 6.03263
Sterimol/B4: 7.36973	Sterimol/L: 19.6432

Surface and Volume Properties
Accessible surface: 654.668	Positive charged surface: 405.962	Negative charged surface: 243.149	Volume: 371.875
Hydrophobic surface: 540.4	Hydrophilic surface: 114.268

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.