MMsINC Database Search


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MMsINC code: MMs03071718

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)c1cc(nc2c1cc(cc2)CC)C1CCCC1

InChI:

InChI=1/C17H19NO2/c1-2-11-7-8-15-13(9-11)14(17(19)20)10-16(18-15)12-5-3-4-6-12/h7-10,12H,2-6H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1091 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.57729	SlogP: 4.15297	Reactive groups: 0

Topological Properties
Globularity: 0.0520696	Sterimol/B1: 2.86005	Sterimol/B2: 3.96667	Sterimol/B3: 4.70669
Sterimol/B4: 5.80457	Sterimol/L: 15.3748

Surface and Volume Properties
Accessible surface: 517.222	Positive charged surface: 349.725	Negative charged surface: 161.571	Volume: 271.25
Hydrophobic surface: 390.98	Hydrophilic surface: 126.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03071719
PUBCHEM-ZINC03757165