MMsINC Database Search


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MMsINC code: MMs00468851

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[NH2+](C(C)c1ccccc1)Cc1ccccc1C

InChI:

InChI=1/C16H19N/c1-13-8-6-7-11-16(13)12-17-14(2)15-9-4-3-5-10-15/h3-11,14,17H,12H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3739 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -3.67002	SlogP: 3.18152	Reactive groups: 0

Topological Properties
Globularity: 0.170087	Sterimol/B1: 2.44982	Sterimol/B2: 2.55786	Sterimol/B3: 5.26348
Sterimol/B4: 6.41853	Sterimol/L: 13.8053

Surface and Volume Properties
Accessible surface: 495.831	Positive charged surface: 301.699	Negative charged surface: 194.132	Volume: 259.25
Hydrophobic surface: 460.995	Hydrophilic surface: 34.836

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

MMs00468852
AURORAFEINCHEMIE-ZINC04167729