MMsINC Database Search


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MMsINC code: MMs02090314

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)N1C(CCCC1C)C

InChI:

InChI=1/C16H21N3O/c1-11-6-5-7-12(2)19(11)16(20)18-15-10-17-14-9-4-3-8-13(14)15/h3-4,8-12,17H,5-7H2,1-2H3,(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)=62.7326 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.02067	SlogP: 3.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0578513	Sterimol/B1: 2.09021	Sterimol/B2: 3.26603	Sterimol/B3: 3.89696
Sterimol/B4: 6.92754	Sterimol/L: 14.7054

Surface and Volume Properties
Accessible surface: 506.408	Positive charged surface: 334.447	Negative charged surface: 165.482	Volume: 274.625
Hydrophobic surface: 410.222	Hydrophilic surface: 96.186

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.