MMsINC Database Search


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MMsINC code: MMs03147053

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC1CCCCC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H21NO/c20-18(19-16-10-2-1-3-11-16)13-15-9-6-8-14-7-4-5-12-17(14)15/h4-9,12,16H,1-3,10-11,13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4136 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.9415	SlogP: 3.83117	Reactive groups: 0

Topological Properties
Globularity: 0.0795444	Sterimol/B1: 2.83126	Sterimol/B2: 2.92725	Sterimol/B3: 4.40344
Sterimol/B4: 7.18176	Sterimol/L: 15.045

Surface and Volume Properties
Accessible surface: 524.993	Positive charged surface: 346.234	Negative charged surface: 169.917	Volume: 282.125
Hydrophobic surface: 493.717	Hydrophilic surface: 31.276

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.