MMsINC Database Search


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MMsINC code: MMs03400298

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O(C(c1ccccc1)C1=NCCCN1CCCC)CC

InChI:

InChI=1/C17H26N2O/c1-3-5-13-19-14-9-12-18-17(19)16(20-4-2)15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0596 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -3.38445	SlogP: 3.764	Reactive groups: 0

Topological Properties
Globularity: 0.377007	Sterimol/B1: 3.17368	Sterimol/B2: 4.6459	Sterimol/B3: 6.78367
Sterimol/B4: 6.98248	Sterimol/L: 13.3004

Surface and Volume Properties
Accessible surface: 557.006	Positive charged surface: 418.491	Negative charged surface: 138.515	Volume: 302.375
Hydrophobic surface: 493.036	Hydrophilic surface: 63.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.