MMsINC Database Search


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MMsINC code: MMs01602497

Type: Neutral
Formula: C₁₅H₁₆N+

SMILES:

[NH3+]C(C)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C15H15N/c1-10(16)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,10H,9,16H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4966 kcal/mol

Physical Properties
Molecular Weight: 210.3 g/mol	logS: -4.24988	SlogP: 2.65617	Reactive groups: 0

Topological Properties
Globularity: 0.0512128	Sterimol/B1: 2.50472	Sterimol/B2: 3.61875	Sterimol/B3: 4.2859
Sterimol/B4: 4.38534	Sterimol/L: 14.2862

Surface and Volume Properties
Accessible surface: 443.811	Positive charged surface: 291.899	Negative charged surface: 141.381	Volume: 229.125
Hydrophobic surface: 362.311	Hydrophilic surface: 81.5

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

MMs01602498
ENAMINE-ZINC05257044