MMsINC Database Search


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MMsINC code: MMs00465815

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(NC=1CCC=CC=1)NC(CCC)c1ccccc1

InChI:

InChI=1/C17H22N2O/c1-2-9-16(14-10-5-3-6-11-14)19-17(20)18-15-12-7-4-8-13-15/h3-7,10-12,16H,2,8-9,13H2,1H3,(H2,18,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3447 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.4063	SlogP: 4.1564	Reactive groups: 0

Topological Properties
Globularity: 0.10477	Sterimol/B1: 2.03615	Sterimol/B2: 3.74463	Sterimol/B3: 3.75928
Sterimol/B4: 7.89825	Sterimol/L: 16.0293

Surface and Volume Properties
Accessible surface: 551.507	Positive charged surface: 366.549	Negative charged surface: 184.957	Volume: 286
Hydrophobic surface: 468.901	Hydrophilic surface: 82.606

Pharmacophoric Properties
Hydrogen bond donors: 2	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.