MMsINC Database Search


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MMsINC code: MMs01723231

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(N(Cc1ccncc1)CC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H22N2O/c1-4-20(13-15-9-11-19-12-10-15)18(21)17-7-5-16(6-8-17)14(2)3/h5-12,14H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4643 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.76635	SlogP: 4.1337	Reactive groups: 0

Topological Properties
Globularity: 0.0917021	Sterimol/B1: 2.06696	Sterimol/B2: 3.2591	Sterimol/B3: 4.45493
Sterimol/B4: 7.48389	Sterimol/L: 15.5174

Surface and Volume Properties
Accessible surface: 536.129	Positive charged surface: 374.51	Negative charged surface: 161.619	Volume: 297.75
Hydrophobic surface: 428.903	Hydrophilic surface: 107.226

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.