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MMsINC code: MMs03028387

Type: Ionized
Formula: C₁₃H₂₂N+

SMILES:

[NH2+](C(Cc1ccc(cc1)CCC)C)C

InChI:

InChI=1/C13H21N/c1-4-5-12-6-8-13(9-7-12)10-11(2)14-3/h6-9,11,14H,4-5,10H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.888 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -2.99403	SlogP: 1.76324	Reactive groups: 0

Topological Properties
Globularity: 0.0826135	Sterimol/B1: 3.49799	Sterimol/B2: 3.93398	Sterimol/B3: 3.9616
Sterimol/B4: 4.30142	Sterimol/L: 14.7842

Surface and Volume Properties
Accessible surface: 470.138	Positive charged surface: 358.597	Negative charged surface: 111.541	Volume: 232
Hydrophobic surface: 386.761	Hydrophilic surface: 83.377

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:

MMs03028386
PUBCHEM-ZINC03632921