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MMsINC code: MMs00958188

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(c1ccc(OC)cc1)c1cc2c3CCCC4NCCn(c34)c2cc1

InChI:

InChI=1/C21H22N2O2/c1-24-14-5-7-15(8-6-14)25-16-9-10-20-18(13-16)17-3-2-4-19-21(17)23(20)12-11-22-19/h5-10,13,19,22H,2-4,11-12H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2056 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.03155	SlogP: 4.78467	Reactive groups: 0

Topological Properties
Globularity: 0.125084	Sterimol/B1: 2.0969	Sterimol/B2: 3.78419	Sterimol/B3: 6.19965
Sterimol/B4: 6.50063	Sterimol/L: 15.5762

Surface and Volume Properties
Accessible surface: 591.186	Positive charged surface: 433.573	Negative charged surface: 152.477	Volume: 328.375
Hydrophobic surface: 553.21	Hydrophilic surface: 37.976

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

MMs00958189
CHEMDIV-ZINC04817340