MMsINC Database Search


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MMsINC code: MMs00113129

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1Cc1ccc(cc1)C

InChI:

InChI=1/C20H21NO2/c1-15-7-9-17(10-8-15)13-18-14-19(22)21(20(18)23)12-11-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5801 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -3.96433	SlogP: 3.15526	Reactive groups: 0

Topological Properties
Globularity: 0.0390038	Sterimol/B1: 2.36458	Sterimol/B2: 2.69897	Sterimol/B3: 3.47168
Sterimol/B4: 8.21491	Sterimol/L: 16.7041

Surface and Volume Properties
Accessible surface: 582.594	Positive charged surface: 350.311	Negative charged surface: 232.283	Volume: 315
Hydrophobic surface: 529.52	Hydrophilic surface: 53.074

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: no related molecules available.