MMsINC Database Search


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MMsINC code: MMs02090317

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)N1CC(CC(C1)C)C

InChI:

InChI=1/C16H21N3O/c1-11-7-12(2)10-19(9-11)16(20)18-15-8-17-14-6-4-3-5-13(14)15/h3-6,8,11-12,17H,7,9-10H2,1-2H3,(H,18,20)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8802 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -2.76979	SlogP: 3.6777	Reactive groups: 0

Topological Properties
Globularity: 0.0599579	Sterimol/B1: 2.10922	Sterimol/B2: 3.49448	Sterimol/B3: 3.69247
Sterimol/B4: 6.95149	Sterimol/L: 14.6085

Surface and Volume Properties
Accessible surface: 511.854	Positive charged surface: 342.89	Negative charged surface: 162.431	Volume: 276.125
Hydrophobic surface: 399.978	Hydrophilic surface: 111.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.