MMsINC Database Search


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MMsINC code: MMs00000618

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(c1cc(ccc1)C1NCCCC1)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-2-8-15(9-3-1)19-16-10-6-7-14(13-16)17-11-4-5-12-18-17/h1-3,6-10,13,17-18H,4-5,11-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5879 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.66224	SlogP: 4.389	Reactive groups: 0

Topological Properties
Globularity: 0.108863	Sterimol/B1: 2.31318	Sterimol/B2: 3.115	Sterimol/B3: 4.27685
Sterimol/B4: 6.36829	Sterimol/L: 15.248

Surface and Volume Properties
Accessible surface: 508.68	Positive charged surface: 345.03	Negative charged surface: 163.651	Volume: 266.125
Hydrophobic surface: 488.716	Hydrophilic surface: 19.964

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00000619
ACDBLOCKS-ZINC02534021