MMsINC Database Search


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MMsINC code: MMs03162544

Type: Neutral
Formula: C₁₇H₂₇NO

SMILES:

O=C(NCC(CCCC)CC)Cc1ccc(cc1)C

InChI:

InChI=1/C17H27NO/c1-4-6-7-15(5-2)13-18-17(19)12-16-10-8-14(3)9-11-16/h8-11,15H,4-7,12-13H2,1-3H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6938 kcal/mol

Physical Properties
Molecular Weight: 261.409 g/mol	logS: -4.85803	SlogP: 3.87009	Reactive groups: 0

Topological Properties
Globularity: 0.0456927	Sterimol/B1: 3.07139	Sterimol/B2: 3.23641	Sterimol/B3: 3.91258
Sterimol/B4: 5.39956	Sterimol/L: 19.4351

Surface and Volume Properties
Accessible surface: 579.011	Positive charged surface: 406.219	Negative charged surface: 172.793	Volume: 297
Hydrophobic surface: 499.047	Hydrophilic surface: 79.964

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.