MMsINC Database Search


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MMsINC code: MMs01901085

Type: Neutral
Formula: C₁₄H₂₈N+

SMILES:

[NH2+](CC1C(CC(=CC1C)C)C)CC(C)C

InChI:

InChI=1/C14H27N/c1-10(2)8-15-9-14-12(4)6-11(3)7-13(14)5/h6,10,12-15H,7-9H2,1-5H3/p+1/t12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9179 kcal/mol

Physical Properties
Molecular Weight: 210.385 g/mol	logS: -2.43473	SlogP: 2.4442	Reactive groups: 0

Topological Properties
Globularity: 0.10583	Sterimol/B1: 2.19652	Sterimol/B2: 3.51124	Sterimol/B3: 4.89475
Sterimol/B4: 5.42172	Sterimol/L: 14.8641

Surface and Volume Properties
Accessible surface: 488.65	Positive charged surface: 379.31	Negative charged surface: 109.34	Volume: 259.375
Hydrophobic surface: 393.059	Hydrophilic surface: 95.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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

MMs01901086
IBS-ZINC04844212