MMsINC Database Search


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MMsINC code: MMs00420628

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(NC)c1ccc(cc1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C18H20N2O/c1-19-18(21)16-8-6-14(7-9-16)12-20-11-10-15-4-2-3-5-17(15)13-20/h2-9H,10-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0069 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.35423	SlogP: 3.13727	Reactive groups: 0

Topological Properties
Globularity: 0.0712271	Sterimol/B1: 3.2405	Sterimol/B2: 3.85124	Sterimol/B3: 4.07105
Sterimol/B4: 6.11521	Sterimol/L: 15.9166

Surface and Volume Properties
Accessible surface: 544.569	Positive charged surface: 373.772	Negative charged surface: 170.797	Volume: 290
Hydrophobic surface: 485.289	Hydrophilic surface: 59.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00420629
ASINEX-ZINC04977026