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MMsINC code: MMs03628684

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O(C)c1cc(NC2CCN(CC2)CCCc2ccccc2)ccc1

InChI:

InChI=1/C21H28N2O/c1-24-21-11-5-10-20(17-21)22-19-12-15-23(16-13-19)14-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-11,17,19,22H,6,9,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8001 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -3.71313	SlogP: 4.20427	Reactive groups: 0

Topological Properties
Globularity: 0.0480112	Sterimol/B1: 3.17453	Sterimol/B2: 3.46407	Sterimol/B3: 4.53253
Sterimol/B4: 6.578	Sterimol/L: 20.2979

Surface and Volume Properties
Accessible surface: 644.977	Positive charged surface: 464.888	Negative charged surface: 180.089	Volume: 350.5
Hydrophobic surface: 618.338	Hydrophilic surface: 26.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03628685
PUBCHEM-ZINC06235365