MMsINC Database Search


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MMsINC code: MMs01073053

Type: Neutral
Formula: C₁₆H₂₁N₃

SMILES:

n1cnc2c(cc(cc2)C)c1N(C)C1CCCCC1

InChI:

InChI=1/C16H21N3/c1-12-8-9-15-14(10-12)16(18-11-17-15)19(2)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7895 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -4.31815	SlogP: 3.70712	Reactive groups: 0

Topological Properties
Globularity: 0.130939	Sterimol/B1: 2.00251	Sterimol/B2: 3.55412	Sterimol/B3: 4.54716
Sterimol/B4: 8.0704	Sterimol/L: 13.45

Surface and Volume Properties
Accessible surface: 492.684	Positive charged surface: 368.149	Negative charged surface: 121.2	Volume: 271.5
Hydrophobic surface: 439.328	Hydrophilic surface: 53.356

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.