MMsINC Database Search


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MMsINC code: MMs00041897

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)NCC1N2CC(C(C1)CC2)C#C

InChI:

InChI=1/C18H20N2O3/c1-2-12-11-20-8-7-13(12)9-14(20)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h1,3-6,12-14H,7-11H2,(H,19,21)(H,22,23)/t12-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0604 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.85098	SlogP: 1.45821	Reactive groups: 0

Topological Properties
Globularity: 0.110794	Sterimol/B1: 2.36011	Sterimol/B2: 3.30691	Sterimol/B3: 4.38825
Sterimol/B4: 7.83773	Sterimol/L: 14.3346

Surface and Volume Properties
Accessible surface: 547.966	Positive charged surface: 359.835	Negative charged surface: 188.131	Volume: 302.375
Hydrophobic surface: 429.619	Hydrophilic surface: 118.347

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.