MMsINC Database Search


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MMsINC code: MMs02546908

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C(=O)CCC(N)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C15H17NO2/c1-18-15(17)9-8-14(16)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14H,8-9,16H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.669 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.41954	SlogP: 2.8883	Reactive groups: 1

Topological Properties
Globularity: 0.0840788	Sterimol/B1: 2.37621	Sterimol/B2: 2.93546	Sterimol/B3: 4.43332
Sterimol/B4: 5.11537	Sterimol/L: 16.6196

Surface and Volume Properties
Accessible surface: 501.591	Positive charged surface: 323.862	Negative charged surface: 165.093	Volume: 248.875
Hydrophobic surface: 410.103	Hydrophilic surface: 91.488

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

MMs02546909
OAKWOOD-ZINC02580911