MMsINC Database Search


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MMsINC code: MMs01206727

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(NC1CC1)c1cnn(c1CCC)-c1ccccc1C

InChI:

InChI=1/C17H21N3O/c1-3-6-16-14(17(21)19-13-9-10-13)11-18-20(16)15-8-5-4-7-12(15)2/h4-5,7-8,11,13H,3,6,9-10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0862 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.42815	SlogP: 3.02539	Reactive groups: 0

Topological Properties
Globularity: 0.0956932	Sterimol/B1: 1.98911	Sterimol/B2: 2.85049	Sterimol/B3: 4.77708
Sterimol/B4: 7.99184	Sterimol/L: 16.0663

Surface and Volume Properties
Accessible surface: 550.399	Positive charged surface: 359.376	Negative charged surface: 191.023	Volume: 296
Hydrophobic surface: 439.019	Hydrophilic surface: 111.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.