MMsINC Database Search


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MMsINC code: MMs00826401

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O(CCNC)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C18H23NO/c1-18(2,15-7-5-4-6-8-15)16-9-11-17(12-10-16)20-14-13-19-3/h4-12,19H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2019 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -4.34902	SlogP: 3.6107	Reactive groups: 0

Topological Properties
Globularity: 0.0828081	Sterimol/B1: 2.40003	Sterimol/B2: 3.2132	Sterimol/B3: 4.58941
Sterimol/B4: 7.06739	Sterimol/L: 16.076

Surface and Volume Properties
Accessible surface: 547.175	Positive charged surface: 393.527	Negative charged surface: 153.648	Volume: 294.375
Hydrophobic surface: 491.118	Hydrophilic surface: 56.057

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

MMs00826402
CHEMBRIDGE-ZINC05013544