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MMsINC code: MMs03063515

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O(CC)c1ccccc1C1NCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C20H22N2O/c1-3-23-18-7-5-4-6-15(18)19-20-14(10-11-21-19)16-12-13(2)8-9-17(16)22-20/h4-9,12,19,21-22H,3,10-11H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5254 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.37148	SlogP: 4.20559	Reactive groups: 0

Topological Properties
Globularity: 0.175641	Sterimol/B1: 2.39744	Sterimol/B2: 2.41973	Sterimol/B3: 6.42489
Sterimol/B4: 8.75113	Sterimol/L: 14.1356

Surface and Volume Properties
Accessible surface: 568.551	Positive charged surface: 380.822	Negative charged surface: 181.939	Volume: 315.25
Hydrophobic surface: 520.121	Hydrophilic surface: 48.43

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03063516
PUBCHEM-ZINC03735396