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MMsINC code: MMs03021990

Type: Ionized
Formula: C₁₄H₂₄N+

SMILES:

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

InChI:

InChI=1/C14H23N/c1-4-5-6-13-7-9-14(10-8-13)11-12(2)15-3/h7-10,12,15H,4-6,11H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6725 kcal/mol

Physical Properties
Molecular Weight: 206.353 g/mol	logS: -3.50925	SlogP: 2.15334	Reactive groups: 0

Topological Properties
Globularity: 0.0653064	Sterimol/B1: 3.27182	Sterimol/B2: 3.61348	Sterimol/B3: 3.8216
Sterimol/B4: 4.91663	Sterimol/L: 16.1051

Surface and Volume Properties
Accessible surface: 504.803	Positive charged surface: 389.778	Negative charged surface: 115.025	Volume: 251
Hydrophobic surface: 422.031	Hydrophilic surface: 82.772

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:

MMs03021989
PUBCHEM-ZINC03611101