MMsINC Database Search


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MMsINC code: MMs03942752

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

O=C(NC(CCC)C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H21NO/c1-3-7-13(2)18-17(19)12-15-10-6-9-14-8-4-5-11-16(14)15/h4-6,8-11,13H,3,7,12H2,1-2H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0541 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -4.84177	SlogP: 3.68707	Reactive groups: 0

Topological Properties
Globularity: 0.0548254	Sterimol/B1: 3.14404	Sterimol/B2: 3.31131	Sterimol/B3: 4.13317
Sterimol/B4: 5.72109	Sterimol/L: 15.4153

Surface and Volume Properties
Accessible surface: 521.991	Positive charged surface: 336.482	Negative charged surface: 178.329	Volume: 275.75
Hydrophobic surface: 449.01	Hydrophilic surface: 72.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.