MMsINC Database Search


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MMsINC code: MMs00977506

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)NC(CC)C)C1CCCCC1

InChI:

InChI=1/C19H26N2O2/c1-3-13(2)20-18(22)16-11-7-8-14-12-21(19(23)17(14)16)15-9-5-4-6-10-15/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7506 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -4.02088	SlogP: 3.7698	Reactive groups: 0

Topological Properties
Globularity: 0.0869074	Sterimol/B1: 2.05929	Sterimol/B2: 3.5372	Sterimol/B3: 5.55652
Sterimol/B4: 7.19894	Sterimol/L: 15.5115

Surface and Volume Properties
Accessible surface: 591.028	Positive charged surface: 428.355	Negative charged surface: 162.673	Volume: 324.875
Hydrophobic surface: 505.551	Hydrophilic surface: 85.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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.