MMsINC Database Search


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MMsINC code: MMs00403693

Type: Neutral
Formula: C₁₄H₂₁N₃

SMILES:

n1c2c(n(CC)c1CN(CC)CC)cccc2

InChI:

InChI=1/C14H21N3/c1-4-16(5-2)11-14-15-12-9-7-8-10-13(12)17(14)6-3/h7-10H,4-6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.053 kcal/mol

Physical Properties
Molecular Weight: 231.343 g/mol	logS: -2.38349	SlogP: 3.4308	Reactive groups: 0

Topological Properties
Globularity: 0.138813	Sterimol/B1: 2.49786	Sterimol/B2: 2.57149	Sterimol/B3: 4.85281
Sterimol/B4: 6.87698	Sterimol/L: 13.1934

Surface and Volume Properties
Accessible surface: 472.592	Positive charged surface: 330.356	Negative charged surface: 142.235	Volume: 253.375
Hydrophobic surface: 391.606	Hydrophilic surface: 80.986

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

MMs00403695
ASINEX-ZINC04910970