MMsINC Database Search


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MMsINC code: MMs01561954

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)NC(C)C

InChI:

InChI=1/C18H22N2O3/c1-11(2)19-17(21)10-23-18(22)12-7-8-16-14(9-12)13-5-3-4-6-15(13)20-16/h7-9,11,20H,3-6,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9654 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.97231	SlogP: 2.72804	Reactive groups: 0

Topological Properties
Globularity: 0.0180582	Sterimol/B1: 2.46906	Sterimol/B2: 3.34299	Sterimol/B3: 4.08833
Sterimol/B4: 5.2724	Sterimol/L: 19.9453

Surface and Volume Properties
Accessible surface: 599.072	Positive charged surface: 419.992	Negative charged surface: 172.538	Volume: 310.125
Hydrophobic surface: 445.583	Hydrophilic surface: 153.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.