MMsINC Database Search


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MMsINC code: MMs02336584

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(N1C2C(CCc3c2[nH]c2c3cccc2)CCC1)C

InChI:

InChI=1/C17H20N2O/c1-11(20)19-10-4-5-12-8-9-14-13-6-2-3-7-15(13)18-16(14)17(12)19/h2-3,6-7,12,17-18H,4-5,8-10H2,1H3/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3222 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -2.88955	SlogP: 3.50917	Reactive groups: 0

Topological Properties
Globularity: 0.219986	Sterimol/B1: 2.48771	Sterimol/B2: 2.57421	Sterimol/B3: 5.73075
Sterimol/B4: 7.19343	Sterimol/L: 12.3432

Surface and Volume Properties
Accessible surface: 481.321	Positive charged surface: 318.528	Negative charged surface: 157.115	Volume: 269.75
Hydrophobic surface: 432.66	Hydrophilic surface: 48.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.