MMsINC Database Search


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MMsINC code: MMs00626640

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H26N2O3/c1-13(2)10-11-22-19(24)16-9-8-14(12-17(16)20(22)25)18(23)21-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9177 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -5.11142	SlogP: 3.3912	Reactive groups: 0

Topological Properties
Globularity: 0.0289064	Sterimol/B1: 3.33572	Sterimol/B2: 3.50195	Sterimol/B3: 3.82406
Sterimol/B4: 4.81395	Sterimol/L: 20.4258

Surface and Volume Properties
Accessible surface: 631.044	Positive charged surface: 425.288	Negative charged surface: 205.756	Volume: 344.125
Hydrophobic surface: 478.648	Hydrophilic surface: 152.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.