MMsINC Database Search


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MMsINC code: MMs00465816

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NC=1CCC=CC=1)NC(CCC)c1ccccc1

InChI:

InChI=1/C17H22N2O/c1-2-9-16(14-10-5-3-6-11-14)19-17(20)18-15-12-7-4-8-13-15/h3-7,10-12,16H,2,8-9,13H2,1H3,(H2,18,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3857 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.4063	SlogP: 4.1564	Reactive groups: 0

Topological Properties
Globularity: 0.0755692	Sterimol/B1: 2.03644	Sterimol/B2: 3.3452	Sterimol/B3: 4.045
Sterimol/B4: 8.37823	Sterimol/L: 16.0182

Surface and Volume Properties
Accessible surface: 549.441	Positive charged surface: 359.082	Negative charged surface: 190.359	Volume: 286.5
Hydrophobic surface: 462.834	Hydrophilic surface: 86.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.