MMsINC Database Search


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MMsINC code: MMs02857967

Type: Ionized
Formula: C₁₃H₂₂N+

SMILES:

[NH2+](C(C(C)C)C)CCc1ccccc1

InChI:

InChI=1/C13H21N/c1-11(2)12(3)14-10-9-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.394 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -2.22042	SlogP: 1.83697	Reactive groups: 0

Topological Properties
Globularity: 0.0869394	Sterimol/B1: 2.35214	Sterimol/B2: 2.97703	Sterimol/B3: 4.3812
Sterimol/B4: 4.49167	Sterimol/L: 14.7794

Surface and Volume Properties
Accessible surface: 464.12	Positive charged surface: 321.745	Negative charged surface: 142.375	Volume: 233.125
Hydrophobic surface: 395.151	Hydrophilic surface: 68.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs02857966
PUBCHEM-ZINC02027692