MMsINC Database Search


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MMsINC code: MMs01438496

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C16H18N2O2/c1-11-9-18(10-12(2)20-11)16(19)15-8-7-13-5-3-4-6-14(13)17-15/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.501 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.11238	SlogP: 2.4842	Reactive groups: 0

Topological Properties
Globularity: 0.0818644	Sterimol/B1: 2.22741	Sterimol/B2: 4.0574	Sterimol/B3: 4.89753
Sterimol/B4: 5.68947	Sterimol/L: 14.0093

Surface and Volume Properties
Accessible surface: 485.005	Positive charged surface: 311.143	Negative charged surface: 169.435	Volume: 267.5
Hydrophobic surface: 388.88	Hydrophilic surface: 96.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.