MMsINC Database Search


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MMsINC code: MMs01933467

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C21H23N3O/c1-15-5-3-8-19(16(15)2)23-11-13-24(14-12-23)21(25)18-7-4-6-17-9-10-22-20(17)18/h3-10,22H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.258 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.2199	SlogP: 3.74714	Reactive groups: 0

Topological Properties
Globularity: 0.0944373	Sterimol/B1: 3.01582	Sterimol/B2: 4.14582	Sterimol/B3: 5.29896
Sterimol/B4: 5.30103	Sterimol/L: 17.211

Surface and Volume Properties
Accessible surface: 587.628	Positive charged surface: 374.621	Negative charged surface: 208.171	Volume: 336
Hydrophobic surface: 506.088	Hydrophilic surface: 81.54

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