MMsINC Database Search


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MMsINC code: MMs01607174

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1c2CCCCCc2nc2c1cccc2)CC(=O)NC

InChI:

InChI=1/C18H20N2O3/c1-19-16(21)11-23-18(22)17-12-7-3-2-4-9-14(12)20-15-10-6-5-8-13(15)17/h5-6,8,10H,2-4,7,9,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3467 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.13175	SlogP: 2.40644	Reactive groups: 0

Topological Properties
Globularity: 0.074185	Sterimol/B1: 2.21984	Sterimol/B2: 4.53019	Sterimol/B3: 4.91882
Sterimol/B4: 8.0361	Sterimol/L: 15.3149

Surface and Volume Properties
Accessible surface: 566.499	Positive charged surface: 383.646	Negative charged surface: 178.241	Volume: 299.125
Hydrophobic surface: 460.27	Hydrophilic surface: 106.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.