MMsINC Database Search


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MMsINC code: MMs03287697

Type: Neutral
Formula: C₁₇H₂₇NO

SMILES:

OC(\C=C/c1ccc(N(C)C)cc1)CCCCCC

InChI:

InChI=1/C17H27NO/c1-4-5-6-7-8-17(19)14-11-15-9-12-16(13-10-15)18(2)3/h9-14,17,19H,4-8H2,1-3H3/b14-11-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5318 kcal/mol

Physical Properties
Molecular Weight: 261.409 g/mol	logS: -4.17899	SlogP: 4.0971	Reactive groups: 0

Topological Properties
Globularity: 0.0847921	Sterimol/B1: 2.31716	Sterimol/B2: 3.59474	Sterimol/B3: 3.95245
Sterimol/B4: 8.09513	Sterimol/L: 16.5945

Surface and Volume Properties
Accessible surface: 579.172	Positive charged surface: 448.994	Negative charged surface: 130.178	Volume: 298.5
Hydrophobic surface: 513.449	Hydrophilic surface: 65.723

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