MMsINC Database Search


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MMsINC code: MMs01136282

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N1CCC(CC1)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O/c1-17-8-10-20(11-9-17)26-22(23(27)25-14-12-18(2)13-15-25)16-21(24-26)19-6-4-3-5-7-19/h3-11,16,18H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.574 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -5.87032	SlogP: 4.71982	Reactive groups: 0

Topological Properties
Globularity: 0.103352	Sterimol/B1: 2.13199	Sterimol/B2: 3.32023	Sterimol/B3: 4.06923
Sterimol/B4: 12.776	Sterimol/L: 15.5569

Surface and Volume Properties
Accessible surface: 652.245	Positive charged surface: 415.568	Negative charged surface: 236.678	Volume: 365.875
Hydrophobic surface: 596.895	Hydrophilic surface: 55.35

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.