MMsINC Database Search


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MMsINC code: MMs00180173

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1ccccc1NCC(O)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C17H18N2O2/c20-14(11-18-15-6-2-4-8-17(15)21)12-19-10-9-13-5-1-3-7-16(13)19/h1-10,14,18,20-21H,11-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4388 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.5951	SlogP: 3.0863	Reactive groups: 0

Topological Properties
Globularity: 0.0797733	Sterimol/B1: 3.03468	Sterimol/B2: 3.97099	Sterimol/B3: 4.21459
Sterimol/B4: 6.18265	Sterimol/L: 16.8188

Surface and Volume Properties
Accessible surface: 540.276	Positive charged surface: 322.628	Negative charged surface: 211.804	Volume: 280.875
Hydrophobic surface: 439.636	Hydrophilic surface: 100.64

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.