MMsINC Database Search


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MMsINC code: MMs00466053

Type: Neutral
Formula: C₁₇H₂₀N+

SMILES:

[NH3+]C(C(CC=C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19N/c1-2-9-16(14-10-5-3-6-11-14)17(18)15-12-7-4-8-13-15/h2-8,10-13,16-17H,1,9,18H2/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9452 kcal/mol

Physical Properties
Molecular Weight: 238.354 g/mol	logS: -3.73439	SlogP: 3.425	Reactive groups: 0

Topological Properties
Globularity: 0.296191	Sterimol/B1: 2.7608	Sterimol/B2: 3.95308	Sterimol/B3: 4.84251
Sterimol/B4: 6.63655	Sterimol/L: 11.9131

Surface and Volume Properties
Accessible surface: 485.114	Positive charged surface: 313.233	Negative charged surface: 171.881	Volume: 272
Hydrophobic surface: 406.002	Hydrophilic surface: 79.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs00466054
AURORAFEINCHEMIE-ZINC04072592