MMsINC Database Search


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MMsINC code: MMs01426037

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(NCC1(N(C)C)CCCCC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H28N2O/c1-23(2)21(13-6-3-7-14-21)16-22-20(24)15-18-11-8-10-17-9-4-5-12-19(17)18/h4-5,8-12H,3,6-7,13-16H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6654 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.83939	SlogP: 3.76297	Reactive groups: 0

Topological Properties
Globularity: 0.0815654	Sterimol/B1: 2.28247	Sterimol/B2: 3.45516	Sterimol/B3: 5.1978
Sterimol/B4: 6.5836	Sterimol/L: 15.1777

Surface and Volume Properties
Accessible surface: 591.616	Positive charged surface: 416.888	Negative charged surface: 166.684	Volume: 342.625
Hydrophobic surface: 564.513	Hydrophilic surface: 27.103

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

MMs01426038
ENAMINE-ZINC03411410