MMsINC Database Search


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MMsINC code: MMs02860226

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

OC(=O)C(CCN(C)C)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H21NO2/c1-17(16(19)20,11-12-18(2)3)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,11-12H2,1-3H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4995 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.46962	SlogP: 3.1338	Reactive groups: 0

Topological Properties
Globularity: 0.0956599	Sterimol/B1: 2.38924	Sterimol/B2: 3.13205	Sterimol/B3: 5.76225
Sterimol/B4: 6.57678	Sterimol/L: 14.8206

Surface and Volume Properties
Accessible surface: 509.196	Positive charged surface: 338.565	Negative charged surface: 160.596	Volume: 278.5
Hydrophobic surface: 425.694	Hydrophilic surface: 83.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.