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MMsINC code: MMs02390821

Type: Neutral
Formula: C₁₇H₂₈N₂O

SMILES:

OCCCCN1CC(N(CC1)CCc1ccccc1)C

InChI:

InChI=1/C17H28N2O/c1-16-15-18(10-5-6-14-20)12-13-19(16)11-9-17-7-3-2-4-8-17/h2-4,7-8,16,20H,5-6,9-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7855 kcal/mol

Physical Properties
Molecular Weight: 276.424 g/mol	logS: -1.89274	SlogP: 2.00767	Reactive groups: 0

Topological Properties
Globularity: 0.0364274	Sterimol/B1: 2.26866	Sterimol/B2: 2.67221	Sterimol/B3: 3.7746
Sterimol/B4: 7.23133	Sterimol/L: 19.228

Surface and Volume Properties
Accessible surface: 580.149	Positive charged surface: 437.92	Negative charged surface: 142.229	Volume: 306.375
Hydrophobic surface: 503.664	Hydrophilic surface: 76.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02390822
NCID-ZINC04538561