MMsINC Database Search


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MMsINC code: MMs01059941

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(NCCC=1CCCCC=1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C21H28N2O/c1-4-23-16(3)15(2)19-14-18(10-11-20(19)23)21(24)22-13-12-17-8-6-5-7-9-17/h8,10-11,14H,4-7,9,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4307 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.48334	SlogP: 5.16474	Reactive groups: 0

Topological Properties
Globularity: 0.0304083	Sterimol/B1: 2.41952	Sterimol/B2: 2.73068	Sterimol/B3: 4.49558
Sterimol/B4: 7.49101	Sterimol/L: 19.4542

Surface and Volume Properties
Accessible surface: 634.545	Positive charged surface: 435.739	Negative charged surface: 193.585	Volume: 350
Hydrophobic surface: 552.865	Hydrophilic surface: 81.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.