MMsINC Database Search


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MMsINC code: MMs03211825

Type: Neutral
Formula: C₁₄H₂₄N₂

SMILES:

N(C(CC)C)c1ccccc1NC(CC)C

InChI:

InChI=1/C14H24N2/c1-5-11(3)15-13-9-7-8-10-14(13)16-12(4)6-2/h7-12,15-16H,5-6H2,1-4H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7856 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -2.69018	SlogP: 4.1074	Reactive groups: 0

Topological Properties
Globularity: 0.175413	Sterimol/B1: 2.29851	Sterimol/B2: 2.51618	Sterimol/B3: 5.04063
Sterimol/B4: 7.74886	Sterimol/L: 11.8986

Surface and Volume Properties
Accessible surface: 485.097	Positive charged surface: 335.802	Negative charged surface: 149.295	Volume: 256.75
Hydrophobic surface: 393.984	Hydrophilic surface: 91.113

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

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.