MMsINC Database Search


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MMsINC code: MMs00783333

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CC(N(CC1)c1ccc(cc1)C)C)c1ccncc1

InChI:

InChI=1/C18H21N3O/c1-14-3-5-17(6-4-14)21-12-11-20(13-15(21)2)18(22)16-7-9-19-10-8-16/h3-10,15H,11-13H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.801 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -2.8386	SlogP: 2.74092	Reactive groups: 0

Topological Properties
Globularity: 0.118174	Sterimol/B1: 3.16205	Sterimol/B2: 3.39106	Sterimol/B3: 4.73951
Sterimol/B4: 5.36459	Sterimol/L: 15.9342

Surface and Volume Properties
Accessible surface: 539.362	Positive charged surface: 383.372	Negative charged surface: 155.99	Volume: 300.125
Hydrophobic surface: 465.7	Hydrophilic surface: 73.662

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.