MMsINC Database Search


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MMsINC code: MMs02824286

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

Oc1c2c(ccc1CC1N3CCC(C1)CC3)cccc2

InChI:

InChI=1/C18H21NO/c20-18-15(6-5-14-3-1-2-4-17(14)18)12-16-11-13-7-9-19(16)10-8-13/h1-6,13,16,20H,7-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5528 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.81305	SlogP: 3.57217	Reactive groups: 0

Topological Properties
Globularity: 0.115243	Sterimol/B1: 3.29838	Sterimol/B2: 3.93825	Sterimol/B3: 4.09688
Sterimol/B4: 4.44848	Sterimol/L: 14.3203

Surface and Volume Properties
Accessible surface: 491.457	Positive charged surface: 340.926	Negative charged surface: 139.465	Volume: 276
Hydrophobic surface: 456.899	Hydrophilic surface: 34.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02824287
PUBCHEM-ZINC01846768