MMsINC Database Search


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MMsINC code: MMs02503681

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C(=O)C1Cc2[nH]c3c(c2C(C)C1C)cccc3)CC

InChI:

InChI=1/C17H21NO2/c1-4-20-17(19)13-9-15-16(11(3)10(13)2)12-7-5-6-8-14(12)18-15/h5-8,10-11,13,18H,4,9H2,1-3H3/t10-,11+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1125 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.77067	SlogP: 3.64287	Reactive groups: 0

Topological Properties
Globularity: 0.0575549	Sterimol/B1: 2.79161	Sterimol/B2: 3.41214	Sterimol/B3: 3.82289
Sterimol/B4: 6.47836	Sterimol/L: 16.052

Surface and Volume Properties
Accessible surface: 509.178	Positive charged surface: 343.073	Negative charged surface: 161.64	Volume: 276.5
Hydrophobic surface: 400.759	Hydrophilic surface: 108.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.