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MMsINC code: MMs03466044

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O1C2C1c1c(cccc1)C(c1c2cccc1)=C1CCN(CC1)C

InChI:

InChI=1/C21H21NO/c1-22-12-10-14(11-13-22)19-15-6-2-4-8-17(15)20-21(23-20)18-9-5-3-7-16(18)19/h2-9,20-21H,10-13H2,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.062 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -3.84935	SlogP: 4.34839	Reactive groups: 1

Topological Properties
Globularity: 0.169285	Sterimol/B1: 3.4573	Sterimol/B2: 4.05283	Sterimol/B3: 5.92836
Sterimol/B4: 6.65858	Sterimol/L: 12.4464

Surface and Volume Properties
Accessible surface: 526.197	Positive charged surface: 371.598	Negative charged surface: 154.599	Volume: 311.25
Hydrophobic surface: 500.544	Hydrophilic surface: 25.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03466045
PUBCHEM-ZINC05966232