MMsINC Database Search


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MMsINC code: MMs00003148

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(c1ccc(N(CC)CC)cc1)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.815 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.62135	SlogP: 4.61	Reactive groups: 0

Topological Properties
Globularity: 0.0546336	Sterimol/B1: 2.17829	Sterimol/B2: 3.22565	Sterimol/B3: 5.53995
Sterimol/B4: 7.1703	Sterimol/L: 17.5542

Surface and Volume Properties
Accessible surface: 623.582	Positive charged surface: 421.382	Negative charged surface: 202.201	Volume: 353.5
Hydrophobic surface: 469.946	Hydrophilic surface: 153.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.