MMsINC Database Search


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MMsINC code: MMs00330742

Type: Neutral
Formula: C₁₇H₂₅N₃

SMILES:

n1c2c(n(CC)c1CN(C)C1CCCCC1)cccc2

InChI:

InChI=1/C17H25N3/c1-3-20-16-12-8-7-11-15(16)18-17(20)13-19(2)14-9-5-4-6-10-14/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.64 kcal/mol

Physical Properties
Molecular Weight: 271.408 g/mol	logS: -3.20021	SlogP: 4.3535	Reactive groups: 0

Topological Properties
Globularity: 0.0794343	Sterimol/B1: 2.1978	Sterimol/B2: 2.4822	Sterimol/B3: 4.48896
Sterimol/B4: 6.60093	Sterimol/L: 15.62

Surface and Volume Properties
Accessible surface: 519.344	Positive charged surface: 384.188	Negative charged surface: 135.156	Volume: 294.25
Hydrophobic surface: 477.435	Hydrophilic surface: 41.909

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

MMs00330743
ASINEX-ZINC04386062