MMsINC Database Search


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MMsINC code: MMs02780073

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)C(CN1CCCCC1)C

InChI:

InChI=1/C19H29NO2/c1-15(14-20-12-6-5-7-13-20)22-18(21)16-8-10-17(11-9-16)19(2,3)4/h8-11,15H,5-7,12-14H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4023 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -4.76544	SlogP: 4.0153	Reactive groups: 0

Topological Properties
Globularity: 0.0960753	Sterimol/B1: 2.06109	Sterimol/B2: 3.18556	Sterimol/B3: 4.57721
Sterimol/B4: 8.61021	Sterimol/L: 15.8352

Surface and Volume Properties
Accessible surface: 599.865	Positive charged surface: 431.55	Negative charged surface: 168.314	Volume: 332.125
Hydrophobic surface: 503.868	Hydrophilic surface: 95.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02780074
PUBCHEM-ZINC01152545