MMsINC Database Search


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MMsINC code: MMs02336531

Type: Neutral
Formula: C₁₄H₂₅N₃

SMILES:

n1ccccc1NC(CCCN(CC)CC)C

InChI:

InChI=1/C14H25N3/c1-4-17(5-2)12-8-9-13(3)16-14-10-6-7-11-15-14/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.081 kcal/mol

Physical Properties
Molecular Weight: 235.375 g/mol	logS: -1.51752	SlogP: 3.004	Reactive groups: 0

Topological Properties
Globularity: 0.139397	Sterimol/B1: 2.12001	Sterimol/B2: 2.46827	Sterimol/B3: 5.24093
Sterimol/B4: 7.00707	Sterimol/L: 14.1038

Surface and Volume Properties
Accessible surface: 532.914	Positive charged surface: 401.388	Negative charged surface: 131.527	Volume: 268.875
Hydrophobic surface: 431.989	Hydrophilic surface: 100.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02336533
NCID-ZINC01708758