MMsINC Database Search


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MMsINC code: MMs00776506

Type: Neutral
Formula: C₂₆H₂₈N₂O

SMILES:

O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C26H28N2O/c29-26(28-17-14-20-6-1-2-8-23(20)19-28)22-12-15-27(16-13-22)18-24-10-5-9-21-7-3-4-11-25(21)24/h1-11,22H,12-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3851 kcal/mol

Physical Properties
Molecular Weight: 384.523 g/mol	logS: -5.46142	SlogP: 5.16947	Reactive groups: 0

Topological Properties
Globularity: 0.0845573	Sterimol/B1: 2.46961	Sterimol/B2: 3.26801	Sterimol/B3: 5.92165
Sterimol/B4: 6.89646	Sterimol/L: 18.086

Surface and Volume Properties
Accessible surface: 656.215	Positive charged surface: 431.296	Negative charged surface: 216.959	Volume: 394.5
Hydrophobic surface: 623.523	Hydrophilic surface: 32.692

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00776507
CHEMBRIDGE-ZINC04682115