MMsINC Database Search


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MMsINC code: MMs00001495

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH2+]1CCCC1c1ccc(cc1C)C

InChI:

InChI=1/C12H17N/c1-9-5-6-11(10(2)8-9)12-4-3-7-13-12/h5-6,8,12-13H,3-4,7H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9371 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.60121	SlogP: 1.79724	Reactive groups: 0

Topological Properties
Globularity: 0.104032	Sterimol/B1: 3.16115	Sterimol/B2: 3.20951	Sterimol/B3: 3.58086
Sterimol/B4: 5.58788	Sterimol/L: 12.0978

Surface and Volume Properties
Accessible surface: 405.03	Positive charged surface: 298.712	Negative charged surface: 106.319	Volume: 203.25
Hydrophobic surface: 362.955	Hydrophilic surface: 42.075

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

MMs00001496
ACDBLOCKS-ZINC03732345