MMsINC Database Search


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MMsINC code: MMs02794724

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

n1cnc(N2CCC(CC2)C)cc1-c1ccccc1

InChI:

InChI=1/C16H19N3/c1-13-7-9-19(10-8-13)16-11-15(17-12-18-16)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5092 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -4.19096	SlogP: 3.3799	Reactive groups: 0

Topological Properties
Globularity: 0.0264746	Sterimol/B1: 3.11545	Sterimol/B2: 3.12346	Sterimol/B3: 3.43499
Sterimol/B4: 6.5383	Sterimol/L: 16.0071

Surface and Volume Properties
Accessible surface: 499.528	Positive charged surface: 355.413	Negative charged surface: 139.353	Volume: 264.75
Hydrophobic surface: 407.154	Hydrophilic surface: 92.374

Pharmacophoric Properties
Hydrogen bond donors: 0	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.