MMsINC Database Search


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MMsINC code: MMs02946725

Type: Neutral
Formula: C₁₈H₂₅NO

SMILES:

O=C(NC(CC)C)C(CC=C)(CC=C)c1ccccc1

InChI:

InChI=1/C18H25NO/c1-5-13-18(14-6-2,16-11-9-8-10-12-16)17(20)19-15(4)7-3/h5-6,8-12,15H,1-2,7,13-14H2,3-4H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.548 kcal/mol

Physical Properties
Molecular Weight: 271.404 g/mol	logS: -4.20789	SlogP: 3.9913	Reactive groups: 0

Topological Properties
Globularity: 0.191393	Sterimol/B1: 3.52778	Sterimol/B2: 4.09592	Sterimol/B3: 4.19941
Sterimol/B4: 6.44362	Sterimol/L: 13.3672

Surface and Volume Properties
Accessible surface: 512.522	Positive charged surface: 327.434	Negative charged surface: 185.088	Volume: 299.625
Hydrophobic surface: 398.825	Hydrophilic surface: 113.697

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