MMsINC Database Search


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MMsINC code: MMs00226893

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O(C)c1cc2c3CCCCc3n(c2cc1)Cc1ccccc1

InChI:

InChI=1/C20H21NO/c1-22-16-11-12-20-18(13-16)17-9-5-6-10-19(17)21(20)14-15-7-3-2-4-8-15/h2-4,7-8,11-13H,5-6,9-10,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0547 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -4.47588	SlogP: 4.84334	Reactive groups: 0

Topological Properties
Globularity: 0.113099	Sterimol/B1: 3.09252	Sterimol/B2: 4.1697	Sterimol/B3: 5.53114
Sterimol/B4: 7.06931	Sterimol/L: 14.3086

Surface and Volume Properties
Accessible surface: 541.057	Positive charged surface: 375.691	Negative charged surface: 159.138	Volume: 305.5
Hydrophobic surface: 516.556	Hydrophilic surface: 24.501

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

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.