MMsINC Database Search


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MMsINC code: MMs03236656

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(NC(=O)c1ccccc1)CC)CCCC

InChI:

InChI=1/C14H21NO2/c1-3-5-11-17-13(4-2)15-14(16)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5235 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.12756	SlogP: 2.9692	Reactive groups: 0

Topological Properties
Globularity: 0.106954	Sterimol/B1: 2.46677	Sterimol/B2: 3.31339	Sterimol/B3: 4.13427
Sterimol/B4: 9.42294	Sterimol/L: 14.2461

Surface and Volume Properties
Accessible surface: 520.991	Positive charged surface: 349.139	Negative charged surface: 171.852	Volume: 255.5
Hydrophobic surface: 442.591	Hydrophilic surface: 78.4

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.