MMsINC Database Search


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MMsINC code: MMs00001719

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[NH2+]1CCCCCC1Cc1ccc(cc1)C

InChI:

InChI=1/C14H21N/c1-12-6-8-13(9-7-12)11-14-5-3-2-4-10-15-14/h6-9,14-15H,2-5,10-11H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7277 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.5923	SlogP: 2.04349	Reactive groups: 0

Topological Properties
Globularity: 0.111957	Sterimol/B1: 3.26379	Sterimol/B2: 3.34455	Sterimol/B3: 4.1553
Sterimol/B4: 4.89649	Sterimol/L: 14.0061

Surface and Volume Properties
Accessible surface: 454.169	Positive charged surface: 343.658	Negative charged surface: 110.511	Volume: 237.375
Hydrophobic surface: 432.658	Hydrophilic surface: 21.511

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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Ions/Tautomers related molecules

MMs00001720
ACDBLOCKS-ZINC03734991