MMsINC Database Search


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MMsINC code: MMs01379186

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccccc1)C1N(Cc2c(C1)cccc2)C(=O)C

InChI:

InChI=1/C22H25N3O2/c1-17(26)25-16-19-8-6-5-7-18(19)15-21(25)22(27)24-13-11-23(12-14-24)20-9-3-2-4-10-20/h2-10,21H,11-16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.086 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.55342	SlogP: 2.57497	Reactive groups: 0

Topological Properties
Globularity: 0.0939517	Sterimol/B1: 2.50227	Sterimol/B2: 3.62248	Sterimol/B3: 4.27874
Sterimol/B4: 8.76135	Sterimol/L: 17.8123

Surface and Volume Properties
Accessible surface: 619.617	Positive charged surface: 407.187	Negative charged surface: 212.431	Volume: 360.5
Hydrophobic surface: 568.544	Hydrophilic surface: 51.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.