MMsINC Database Search


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MMsINC code: MMs00234523

Type: Neutral
Formula: C₁₇H₂₄N+

SMILES:

[NH2+]1C(c2c(CC13CCCCC3)cccc2)CC=C

InChI:

InChI=1/C17H23N/c1-2-8-16-15-10-5-4-9-14(15)13-17(18-16)11-6-3-7-12-17/h2,4-5,9-10,16,18H,1,3,6-8,11-13H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6388 kcal/mol

Physical Properties
Molecular Weight: 242.386 g/mol	logS: -3.4476	SlogP: 3.22167	Reactive groups: 0

Topological Properties
Globularity: 0.197391	Sterimol/B1: 2.21405	Sterimol/B2: 3.89405	Sterimol/B3: 3.98814
Sterimol/B4: 9.12711	Sterimol/L: 12.6436

Surface and Volume Properties
Accessible surface: 488.053	Positive charged surface: 340.731	Negative charged surface: 147.322	Volume: 275.75
Hydrophobic surface: 439.312	Hydrophilic surface: 48.741

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

MMs00234524
ASINEX-ZINC01322312