MMsINC Database Search


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MMsINC code: MMs02547010

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)N(C(C(C)C)CN1CCCC1)C

InChI:

InChI=1/C18H28N2O2/c1-15(2)17(13-20-11-7-8-12-20)19(3)18(21)22-14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8719 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -2.68286	SlogP: 3.6418	Reactive groups: 0

Topological Properties
Globularity: 0.083762	Sterimol/B1: 3.37292	Sterimol/B2: 3.48001	Sterimol/B3: 3.73569
Sterimol/B4: 8.56117	Sterimol/L: 15.0153

Surface and Volume Properties
Accessible surface: 578.329	Positive charged surface: 411.479	Negative charged surface: 166.85	Volume: 324
Hydrophobic surface: 513.289	Hydrophilic surface: 65.04

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

MMs02547011
OAKWOOD-ZINC02580999