MMsINC Database Search


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MMsINC code: MMs03469218

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(C(NCCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c1-2-3-14-19-17(15-10-6-4-7-11-15)18(20)16-12-8-5-9-13-16/h4-13,17,19H,2-3,14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8324 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.26883	SlogP: 4.0958	Reactive groups: 0

Topological Properties
Globularity: 0.129601	Sterimol/B1: 2.84505	Sterimol/B2: 3.8361	Sterimol/B3: 4.03792
Sterimol/B4: 7.63542	Sterimol/L: 15.8051

Surface and Volume Properties
Accessible surface: 551.447	Positive charged surface: 339.94	Negative charged surface: 211.507	Volume: 290.5
Hydrophobic surface: 488.759	Hydrophilic surface: 62.688

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: no related molecules available.