MMsINC Database Search


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MMsINC code: MMs03754741

Type: Neutral
Formula: C₁₈H₂₆N₂O

SMILES:

O=C(NC1CCCCC1)N1CCC(CC1)c1ccccc1

InChI:

InChI=1/C18H26N2O/c21-18(19-17-9-5-2-6-10-17)20-13-11-16(12-14-20)15-7-3-1-4-8-15/h1,3-4,7-8,16-17H,2,5-6,9-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.221 kcal/mol

Physical Properties
Molecular Weight: 286.419 g/mol	logS: -3.22579	SlogP: 3.9083	Reactive groups: 0

Topological Properties
Globularity: 0.0561165	Sterimol/B1: 2.84247	Sterimol/B2: 2.99998	Sterimol/B3: 3.74661
Sterimol/B4: 5.89659	Sterimol/L: 17.5333

Surface and Volume Properties
Accessible surface: 571.456	Positive charged surface: 415.614	Negative charged surface: 155.843	Volume: 302.5
Hydrophobic surface: 537.115	Hydrophilic surface: 34.341

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.