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MMsINC code: MMs03888483

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

OCCN(Cc1c2c3c4c(cc2)cccc4ccc3cc1)CCO

InChI:

InChI=1/C21H21NO2/c23-12-10-22(11-13-24)14-18-7-6-17-5-4-15-2-1-3-16-8-9-19(18)21(17)20(15)16/h1-9,23-24H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.64 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.93639	SlogP: 3.637	Reactive groups: 0

Topological Properties
Globularity: 0.116373	Sterimol/B1: 3.11531	Sterimol/B2: 3.65692	Sterimol/B3: 4.1223
Sterimol/B4: 7.34602	Sterimol/L: 13.8729

Surface and Volume Properties
Accessible surface: 549.338	Positive charged surface: 355.95	Negative charged surface: 158.59	Volume: 320.375
Hydrophobic surface: 465.605	Hydrophilic surface: 83.733

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

MMs03888484
PUBCHEM-ZINC06884208