MMsINC Database Search


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MMsINC code: MMs01183551

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O1CCc2cc(ccc12)CN(CC1CCC=CC1)C(=O)CN(C)C

InChI:

InChI=1/C20H28N2O2/c1-21(2)15-20(23)22(13-16-6-4-3-5-7-16)14-17-8-9-19-18(12-17)10-11-24-19/h3-4,8-9,12,16H,5-7,10-11,13-15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7445 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -2.56721	SlogP: 3.13437	Reactive groups: 0

Topological Properties
Globularity: 0.0789893	Sterimol/B1: 2.50889	Sterimol/B2: 2.65135	Sterimol/B3: 4.34573
Sterimol/B4: 9.27539	Sterimol/L: 16.4105

Surface and Volume Properties
Accessible surface: 604.305	Positive charged surface: 467.718	Negative charged surface: 136.587	Volume: 344.375
Hydrophobic surface: 532.88	Hydrophilic surface: 71.425

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.