MMsINC Database Search


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MMsINC code: MMs01924125

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(C)(C)C)C(=O)C(C)(C)C)C

InChI:

InChI=1/C20H28N2O2/c1-13-8-9-14-11-15(17(23)21-16(14)10-13)12-22(20(5,6)7)18(24)19(2,3)4/h8-11H,12H2,1-7H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.473 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.35958	SlogP: 4.00372	Reactive groups: 0

Topological Properties
Globularity: 0.122937	Sterimol/B1: 3.54983	Sterimol/B2: 3.93092	Sterimol/B3: 4.18472
Sterimol/B4: 6.14119	Sterimol/L: 15.84

Surface and Volume Properties
Accessible surface: 556.725	Positive charged surface: 361.16	Negative charged surface: 195.565	Volume: 335.375
Hydrophobic surface: 415.885	Hydrophilic surface: 140.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.