MMsINC Database Search


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MMsINC code: MMs03704546

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

OC(=O)C1N(CCC1)C(c1ccncc1)c1ncccc1

InChI:

InChI=1/C16H17N3O2/c20-16(21)14-5-3-11-19(14)15(12-6-9-17-10-7-12)13-4-1-2-8-18-13/h1-2,4,6-10,14-15H,3,5,11H2,(H,20,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.3 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -1.20909	SlogP: 2.2105	Reactive groups: 0

Topological Properties
Globularity: 0.303596	Sterimol/B1: 3.28236	Sterimol/B2: 4.6484	Sterimol/B3: 4.8895
Sterimol/B4: 6.45563	Sterimol/L: 11.4223

Surface and Volume Properties
Accessible surface: 482.108	Positive charged surface: 361.788	Negative charged surface: 120.32	Volume: 272.875
Hydrophobic surface: 401.964	Hydrophilic surface: 80.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.