MMsINC Database Search


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MMsINC code: MMs01286107

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

OC(CNCCCC(O)=O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2O3/c22-14(12-20-11-5-10-19(23)24)13-21-17-8-3-1-6-15(17)16-7-2-4-9-18(16)21/h1-4,6-9,14,20,22H,5,10-13H2,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2588 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.0594	SlogP: 2.8762	Reactive groups: 0

Topological Properties
Globularity: 0.0454139	Sterimol/B1: 3.03689	Sterimol/B2: 3.19462	Sterimol/B3: 4.1112
Sterimol/B4: 8.87379	Sterimol/L: 18.2271

Surface and Volume Properties
Accessible surface: 608.932	Positive charged surface: 376.674	Negative charged surface: 221.402	Volume: 323.5
Hydrophobic surface: 468.318	Hydrophilic surface: 140.614

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.