MMsINC Database Search


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MMsINC code: MMs00823064

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1)CN1CCCCC1)C(C)(C)C

InChI:

InChI=1/C17H26N2O/c1-17(2,3)16(20)18-15-9-7-14(8-10-15)13-19-11-5-4-6-12-19/h7-10H,4-6,11-13H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0677 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -2.82524	SlogP: 3.9235	Reactive groups: 0

Topological Properties
Globularity: 0.0635729	Sterimol/B1: 2.61531	Sterimol/B2: 3.31786	Sterimol/B3: 4.13655
Sterimol/B4: 5.32141	Sterimol/L: 16.7405

Surface and Volume Properties
Accessible surface: 553.986	Positive charged surface: 405.184	Negative charged surface: 148.802	Volume: 297.5
Hydrophobic surface: 468.066	Hydrophilic surface: 85.92

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00823065
CHEMBRIDGE-ZINC04990910