MMsINC Database Search


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MMsINC code: MMs00235509

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C)C1CC1

InChI:

InChI=1/C17H21N3O/c1-11-2-5-14-15(10-11)19-16(18-14)12-6-8-20(9-7-12)17(21)13-3-4-13/h2,5,10,12-13H,3-4,6-9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0872 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -2.94773	SlogP: 2.98732	Reactive groups: 0

Topological Properties
Globularity: 0.0445414	Sterimol/B1: 3.38965	Sterimol/B2: 3.48592	Sterimol/B3: 4.01836
Sterimol/B4: 4.39167	Sterimol/L: 17.4672

Surface and Volume Properties
Accessible surface: 551.832	Positive charged surface: 370.85	Negative charged surface: 180.982	Volume: 286.375
Hydrophobic surface: 445.939	Hydrophilic surface: 105.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.