MMsINC Database Search


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MMsINC code: MMs02922756

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

OC=1CC(CC(=O)C=1\C=N\CCCC)c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-2-3-9-18-12-15-16(19)10-14(11-17(15)20)13-7-5-4-6-8-13/h4-8,12,14,19H,2-3,9-11H2,1H3/b18-12+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10488e+08 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -2.89951	SlogP: 3.8161	Reactive groups: 1

Topological Properties
Globularity: 0.0477233	Sterimol/B1: 2.43402	Sterimol/B2: 2.89915	Sterimol/B3: 3.71807
Sterimol/B4: 5.54002	Sterimol/L: 18.7237

Surface and Volume Properties
Accessible surface: 549.391	Positive charged surface: 364.483	Negative charged surface: 184.908	Volume: 283.25
Hydrophobic surface: 436.95	Hydrophilic surface: 112.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.