MMsINC Database Search


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MMsINC code: MMs00716333

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O=C(N(C(CC)C)C(CC)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H27NO/c1-5-16(3)22(17(4)6-2)21(23)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-17H,5-6H2,1-4H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=391.005 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -5.56378	SlogP: 5.3928	Reactive groups: 0

Topological Properties
Globularity: 0.116376	Sterimol/B1: 2.37499	Sterimol/B2: 2.64659	Sterimol/B3: 5.9157
Sterimol/B4: 6.42665	Sterimol/L: 16.3992

Surface and Volume Properties
Accessible surface: 559.877	Positive charged surface: 321.909	Negative charged surface: 227.937	Volume: 329.5
Hydrophobic surface: 460.533	Hydrophilic surface: 99.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.