MMsINC Database Search


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MMsINC code: MMs02826776

Type: Neutral
Formula: C₁₈H₂₈N₂O

SMILES:

O(C)c1cc2c([nH]cc2CCCNCCCCCC)cc1

InChI:

InChI=1/C18H28N2O/c1-3-4-5-6-11-19-12-7-8-15-14-20-18-10-9-16(21-2)13-17(15)18/h9-10,13-14,19-20H,3-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4723 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -3.80354	SlogP: 4.27897	Reactive groups: 0

Topological Properties
Globularity: 0.0302155	Sterimol/B1: 2.35011	Sterimol/B2: 4.13152	Sterimol/B3: 4.87293
Sterimol/B4: 6.45986	Sterimol/L: 20.0024

Surface and Volume Properties
Accessible surface: 628.932	Positive charged surface: 486.956	Negative charged surface: 136.311	Volume: 319.25
Hydrophobic surface: 531.235	Hydrophilic surface: 97.697

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02826777
PUBCHEM-ZINC01852942