MMsINC Database Search


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MMsINC code: MMs01581351

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC1CCCCC1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H21NO/c1-13-6-2-5-9-17(13)19-18(20)16-11-10-14-7-3-4-8-15(14)12-16/h3-4,7-8,10-13,17H,2,5-6,9H2,1H3,(H,19,20)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6232 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -5.0818	SlogP: 4.1483	Reactive groups: 0

Topological Properties
Globularity: 0.104555	Sterimol/B1: 2.24028	Sterimol/B2: 3.38597	Sterimol/B3: 4.70984
Sterimol/B4: 6.58849	Sterimol/L: 15.1036

Surface and Volume Properties
Accessible surface: 515.505	Positive charged surface: 317.79	Negative charged surface: 185.854	Volume: 281.375
Hydrophobic surface: 467.657	Hydrophilic surface: 47.848

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

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.