MMsINC Database Search


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MMsINC code: MMs00710198

Type: Ionized
Formula: C₁₅H₂₇N₂+

SMILES:

[NH+](CCC(C)c1ccccc1)(CCN(C)C)C

InChI:

InChI=1/C15H26N2/c1-14(15-8-6-5-7-9-15)10-11-17(4)13-12-16(2)3/h5-9,14H,10-13H2,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0855 kcal/mol

Physical Properties
Molecular Weight: 235.395 g/mol	logS: -1.90829	SlogP: 1.2565	Reactive groups: 0

Topological Properties
Globularity: 0.0923086	Sterimol/B1: 2.1775	Sterimol/B2: 3.12291	Sterimol/B3: 5.49594
Sterimol/B4: 5.66295	Sterimol/L: 16.7687

Surface and Volume Properties
Accessible surface: 543.96	Positive charged surface: 440.443	Negative charged surface: 103.517	Volume: 279.875
Hydrophobic surface: 488.176	Hydrophilic surface: 55.784

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

search links for this molecule:

Parent related molecule:

MMs00710196
CHEMBRIDGE-ZINC02479822