MMsINC Database Search


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MMsINC code: MMs00001487

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH2+]1CCCC1Cc1ccc(cc1)C

InChI:

InChI=1/C12H17N/c1-10-4-6-11(7-5-10)9-12-3-2-8-13-12/h4-7,12-13H,2-3,8-9H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2669 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.18876	SlogP: 1.26329	Reactive groups: 0

Topological Properties
Globularity: 0.115541	Sterimol/B1: 2.68547	Sterimol/B2: 3.20448	Sterimol/B3: 4.03472
Sterimol/B4: 4.04774	Sterimol/L: 13.3829

Surface and Volume Properties
Accessible surface: 415.185	Positive charged surface: 310.031	Negative charged surface: 105.154	Volume: 205
Hydrophobic surface: 379.809	Hydrophilic surface: 35.376

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

MMs00001488
ACDBLOCKS-ZINC03732330