MMsINC Database Search


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MMsINC code: MMs01196437

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O=C(N(Cc1ccccc1C)CC(C)C)C1N(CCC1)C(=O)C

InChI:

InChI=1/C19H28N2O2/c1-14(2)12-20(13-17-9-6-5-8-15(17)3)19(23)18-10-7-11-21(18)16(4)22/h5-6,8-9,14,18H,7,10-13H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8318 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -3.25601	SlogP: 3.25692	Reactive groups: 0

Topological Properties
Globularity: 0.149928	Sterimol/B1: 2.43784	Sterimol/B2: 5.32339	Sterimol/B3: 5.81943
Sterimol/B4: 6.52506	Sterimol/L: 13.3152

Surface and Volume Properties
Accessible surface: 565.138	Positive charged surface: 377.614	Negative charged surface: 187.524	Volume: 335.125
Hydrophobic surface: 492.824	Hydrophilic surface: 72.314

Pharmacophoric Properties
Hydrogen bond donors: 0	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.