MMsINC Database Search


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MMsINC code: MMs03004885

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

OC1(N(C(C)C)C(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H17NO2/c1-12(2)18-16(19)14-10-6-7-11-15(14)17(18,20)13-8-4-3-5-9-13/h3-12,20H,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6389 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.82316	SlogP: 3.0557	Reactive groups: 0

Topological Properties
Globularity: 0.286476	Sterimol/B1: 2.28017	Sterimol/B2: 2.81944	Sterimol/B3: 5.18778
Sterimol/B4: 8.77845	Sterimol/L: 11.6483

Surface and Volume Properties
Accessible surface: 479.669	Positive charged surface: 267.501	Negative charged surface: 212.168	Volume: 267.625
Hydrophobic surface: 386.564	Hydrophilic surface: 93.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.