MMsINC Database Search


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MMsINC code: MMs01974407

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NCCc1ccccc1)c1c(cc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8052 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.78214	SlogP: 3.58433	Reactive groups: 0

Topological Properties
Globularity: 0.0342835	Sterimol/B1: 2.5714	Sterimol/B2: 4.43752	Sterimol/B3: 4.75701
Sterimol/B4: 4.75741	Sterimol/L: 17.4132

Surface and Volume Properties
Accessible surface: 557.496	Positive charged surface: 331.232	Negative charged surface: 226.264	Volume: 288.75
Hydrophobic surface: 521.786	Hydrophilic surface: 35.71

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.