MMsINC Database Search


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MMsINC code: MMs00725038

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O=C(NC(C(C)C)C(C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H25NO/c1-14(2)19(15(3)4)21-20(22)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19H,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4603 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -5.41889	SlogP: 4.764	Reactive groups: 0

Topological Properties
Globularity: 0.0681253	Sterimol/B1: 2.14446	Sterimol/B2: 3.79499	Sterimol/B3: 4.39392
Sterimol/B4: 7.04506	Sterimol/L: 17.4265

Surface and Volume Properties
Accessible surface: 568.277	Positive charged surface: 323.49	Negative charged surface: 234.543	Volume: 320.875
Hydrophobic surface: 475.55	Hydrophilic surface: 92.727

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