MMsINC Database Search


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MMsINC code: MMs01218697

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2C(C(C)C)CC(=O)NCC(C)C)cc1

InChI:

InChI=1/C19H28N2O2/c1-12(2)10-21-19(22)9-15(13(3)4)17-11-20-18-7-6-14(23-5)8-16(17)18/h6-8,11-13,15,20H,9-10H2,1-5H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3817 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -4.09109	SlogP: 4.0784	Reactive groups: 0

Topological Properties
Globularity: 0.171363	Sterimol/B1: 3.17391	Sterimol/B2: 4.05623	Sterimol/B3: 5.69337
Sterimol/B4: 8.77712	Sterimol/L: 14.7299

Surface and Volume Properties
Accessible surface: 617.006	Positive charged surface: 453.009	Negative charged surface: 163.149	Volume: 334.75
Hydrophobic surface: 463.345	Hydrophilic surface: 153.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.