MMsINC Database Search


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MMsINC code: MMs00764789

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OC(CNC(C(O)=O)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C18H20N2O3/c1-12(18(22)23)19-10-13(21)11-20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20/h2-9,12-13,19,21H,10-11H2,1H3,(H,22,23)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3728 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.30292	SlogP: 2.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0515439	Sterimol/B1: 2.97997	Sterimol/B2: 4.16194	Sterimol/B3: 4.77728
Sterimol/B4: 7.14754	Sterimol/L: 15.5247

Surface and Volume Properties
Accessible surface: 567.846	Positive charged surface: 328.379	Negative charged surface: 227.314	Volume: 305.625
Hydrophobic surface: 416.743	Hydrophilic surface: 151.103

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.