MMsINC Database Search


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MMsINC code: MMs02662680

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NCCC(C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H21NO/c1-14(2)12-13-19-18(20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8261 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.51681	SlogP: 4.1295	Reactive groups: 0

Topological Properties
Globularity: 0.014425	Sterimol/B1: 2.36869	Sterimol/B2: 3.70887	Sterimol/B3: 3.84262
Sterimol/B4: 4.93637	Sterimol/L: 18.8438

Surface and Volume Properties
Accessible surface: 550.799	Positive charged surface: 319.866	Negative charged surface: 220.409	Volume: 286
Hydrophobic surface: 465.748	Hydrophilic surface: 85.051

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.