MMsINC Database Search


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MMsINC code: MMs01487143

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O=C1N(CC(=O)Nc2cc(cc(c2)C)C)C(=O)C2C1CCCC2

InChI:

InChI=1/C18H22N2O3/c1-11-7-12(2)9-13(8-11)19-16(21)10-20-17(22)14-5-3-4-6-15(14)18(20)23/h7-9,14-15H,3-6,10H2,1-2H3,(H,19,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1898 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.23332	SlogP: 2.41714	Reactive groups: 0

Topological Properties
Globularity: 0.064614	Sterimol/B1: 3.03187	Sterimol/B2: 3.32079	Sterimol/B3: 5.11906
Sterimol/B4: 6.04452	Sterimol/L: 16.7484

Surface and Volume Properties
Accessible surface: 576.51	Positive charged surface: 384.044	Negative charged surface: 192.466	Volume: 306.375
Hydrophobic surface: 464.658	Hydrophilic surface: 111.852

Pharmacophoric Properties
Hydrogen bond donors: 1	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.