MMsINC Database Search


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MMsINC code: MMs03293658

Type: Ionized
Formula: C₁₄H₂₈N+

SMILES:

[NH2+](CCCC)C1(C2CC(CC2)C1(C)C)C

InChI:

InChI=1/C14H27N/c1-5-6-9-15-14(4)12-8-7-11(10-12)13(14,2)3/h11-12,15H,5-10H2,1-4H3/p+1/t11-,12+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7306 kcal/mol

Physical Properties
Molecular Weight: 210.385 g/mol	logS: -2.67891	SlogP: 2.5647	Reactive groups: 0

Topological Properties
Globularity: 0.173004	Sterimol/B1: 3.47675	Sterimol/B2: 4.20889	Sterimol/B3: 4.38143
Sterimol/B4: 4.59313	Sterimol/L: 13.5864

Surface and Volume Properties
Accessible surface: 460.22	Positive charged surface: 361.83	Negative charged surface: 98.3899	Volume: 253.5
Hydrophobic surface: 393.544	Hydrophilic surface: 66.676

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

search links for this molecule:

Parent related molecule:

MMs03293657
PUBCHEM-ZINC05513908