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MMsINC code: MMs01088839

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O(Cc1ccccc1)c1cc2c3CCCC4NCCn(c34)c2cc1

InChI:

InChI=1/C21H22N2O/c1-2-5-15(6-3-1)14-24-16-9-10-20-18(13-16)17-7-4-8-19-21(17)23(20)12-11-22-19/h1-3,5-6,9-10,13,19,22H,4,7-8,11-12,14H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0428 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.01674	SlogP: 4.82917	Reactive groups: 0

Topological Properties
Globularity: 0.0415549	Sterimol/B1: 3.58756	Sterimol/B2: 3.68934	Sterimol/B3: 4.32292
Sterimol/B4: 5.50016	Sterimol/L: 17.6933

Surface and Volume Properties
Accessible surface: 590.127	Positive charged surface: 404.26	Negative charged surface: 179.898	Volume: 323.5
Hydrophobic surface: 550.753	Hydrophilic surface: 39.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules

MMs01088840
CHEMSTAR-ZINC04030269