MMsINC Database Search


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MMsINC code: MMs00091591

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

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

InChI:

InChI=1/C17H18N2O/c18-17(20)15-7-5-13(6-8-15)11-19-10-9-14-3-1-2-4-16(14)12-19/h1-8H,9-12H2,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9511 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.46022	SlogP: 2.87657	Reactive groups: 0

Topological Properties
Globularity: 0.0910029	Sterimol/B1: 2.88685	Sterimol/B2: 3.30204	Sterimol/B3: 4.24835
Sterimol/B4: 6.56953	Sterimol/L: 14.6585

Surface and Volume Properties
Accessible surface: 515.265	Positive charged surface: 324.981	Negative charged surface: 190.284	Volume: 269.5
Hydrophobic surface: 401.573	Hydrophilic surface: 113.692

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

MMs00091592
ASINEX-ZINC00203195