MMsINC Database Search


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MMsINC code: MMs01522166

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O=C1N(CC(=O)Nc2c(cccc2CC)CC)C(=O)C2C1CCCC2

InChI:

InChI=1/C20H26N2O3/c1-3-13-8-7-9-14(4-2)18(13)21-17(23)12-22-19(24)15-10-5-6-11-16(15)20(22)25/h7-9,15-16H,3-6,10-12H2,1-2H3,(H,21,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.031 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.63686	SlogP: 2.92504	Reactive groups: 0

Topological Properties
Globularity: 0.0909138	Sterimol/B1: 2.54829	Sterimol/B2: 3.27194	Sterimol/B3: 4.6003
Sterimol/B4: 8.93965	Sterimol/L: 15.3741

Surface and Volume Properties
Accessible surface: 600.997	Positive charged surface: 405.675	Negative charged surface: 195.322	Volume: 340.625
Hydrophobic surface: 463.647	Hydrophilic surface: 137.35

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.