MMsINC Database Search


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MMsINC code: MMs01190749

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N1CCn2c(ccc2)C1c1ccc(N(C)C)cc1)c1ccccc1C

InChI:

InChI=1/C23H25N3O/c1-17-7-4-5-8-20(17)23(27)26-16-15-25-14-6-9-21(25)22(26)18-10-12-19(13-11-18)24(2)3/h4-14,22H,15-16H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.971 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -4.00114	SlogP: 4.46982	Reactive groups: 0

Topological Properties
Globularity: 0.165459	Sterimol/B1: 2.42248	Sterimol/B2: 4.58403	Sterimol/B3: 5.88606
Sterimol/B4: 7.58004	Sterimol/L: 16.0067

Surface and Volume Properties
Accessible surface: 626.356	Positive charged surface: 426.888	Negative charged surface: 199.468	Volume: 368
Hydrophobic surface: 585.607	Hydrophilic surface: 40.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.