MMsINC Database Search


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MMsINC code: MMs02630937

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1ccccc1CC)c1cc(N(C)C)ccc1

InChI:

InChI=1/C17H20N2O/c1-4-13-8-5-6-11-16(13)18-17(20)14-9-7-10-15(12-14)19(2)3/h5-12H,4H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2125 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.95797	SlogP: 3.56727	Reactive groups: 0

Topological Properties
Globularity: 0.0249489	Sterimol/B1: 2.34496	Sterimol/B2: 2.52018	Sterimol/B3: 3.43637
Sterimol/B4: 7.50738	Sterimol/L: 15.6348

Surface and Volume Properties
Accessible surface: 528.914	Positive charged surface: 359.48	Negative charged surface: 169.434	Volume: 282.75
Hydrophobic surface: 481.047	Hydrophilic surface: 47.867

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.