MMsINC Database Search


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MMsINC code: MMs00601258

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(NC1CCCCC1)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C17H20N2O/c20-17(18-15-8-2-1-3-9-15)19-16-11-10-13-6-4-5-7-14(13)12-16/h4-7,10-12,15H,1-3,8-9H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.261 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.77721	SlogP: 4.294	Reactive groups: 0

Topological Properties
Globularity: 0.0494583	Sterimol/B1: 3.57191	Sterimol/B2: 3.6867	Sterimol/B3: 4.10378
Sterimol/B4: 4.51392	Sterimol/L: 17.2341

Surface and Volume Properties
Accessible surface: 526.906	Positive charged surface: 347.795	Negative charged surface: 168.524	Volume: 274.25
Hydrophobic surface: 468.176	Hydrophilic surface: 58.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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.