MMsINC Database Search


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MMsINC code: MMs00048040

Type: Neutral
Formula: C₁₇H₂₂N₃+

SMILES:

[NH+]1(CCN(CC1)c1ccc(N)cc1)Cc1ccccc1

InChI:

InChI=1/C17H21N3/c18-16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.239 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -2.82341	SlogP: 1.4403	Reactive groups: 0

Topological Properties
Globularity: 0.054693	Sterimol/B1: 3.08652	Sterimol/B2: 3.37814	Sterimol/B3: 4.08512
Sterimol/B4: 5.0574	Sterimol/L: 17.0663

Surface and Volume Properties
Accessible surface: 533.312	Positive charged surface: 383.11	Negative charged surface: 150.202	Volume: 289.5
Hydrophobic surface: 435.955	Hydrophilic surface: 97.357

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

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

MMs00048041
APOLLO-ZINC00166223