MMsINC Database Search


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MMsINC code: MMs01122888

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1n(nc(c1)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C22H23N3O/c1-15-8-9-18(12-16(15)2)20-13-21(24(3)23-20)22(26)25-11-10-17-6-4-5-7-19(17)14-25/h4-9,12-13H,10-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.073 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -5.20278	SlogP: 4.52801	Reactive groups: 0

Topological Properties
Globularity: 0.0511332	Sterimol/B1: 3.29604	Sterimol/B2: 3.70181	Sterimol/B3: 3.75477
Sterimol/B4: 8.46869	Sterimol/L: 16.3906

Surface and Volume Properties
Accessible surface: 617.424	Positive charged surface: 394.697	Negative charged surface: 222.727	Volume: 350.375
Hydrophobic surface: 565.007	Hydrophilic surface: 52.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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.