MMsINC Database Search


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MMsINC code: MMs02643995

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O(CC)c1ccccc1N1CCN(CC1)Cc1cc(ccc1C)C

InChI:

InChI=1/C21H28N2O/c1-4-24-21-8-6-5-7-20(21)23-13-11-22(12-14-23)16-19-15-17(2)9-10-18(19)3/h5-10,15H,4,11-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.871 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.45235	SlogP: 4.29074	Reactive groups: 0

Topological Properties
Globularity: 0.118461	Sterimol/B1: 2.09548	Sterimol/B2: 3.30703	Sterimol/B3: 4.93149
Sterimol/B4: 8.1479	Sterimol/L: 15.4227

Surface and Volume Properties
Accessible surface: 628.32	Positive charged surface: 453.459	Negative charged surface: 174.861	Volume: 350.75
Hydrophobic surface: 587.014	Hydrophilic surface: 41.306

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02643996
PUBCHEM-ZINC00238810