MMsINC Database Search


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MMsINC code: MMs02303122

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[NH2+](C(Cc1ccccc1)c1ccccc1)C(C)C

InChI:

InChI=1/C17H21N/c1-14(2)18-17(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,14,17-18H,13H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5064 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -3.58478	SlogP: 3.03767	Reactive groups: 0

Topological Properties
Globularity: 0.182751	Sterimol/B1: 2.37764	Sterimol/B2: 3.42769	Sterimol/B3: 4.11838
Sterimol/B4: 7.19694	Sterimol/L: 14.3657

Surface and Volume Properties
Accessible surface: 504.326	Positive charged surface: 324.591	Negative charged surface: 179.735	Volume: 274.375
Hydrophobic surface: 463.027	Hydrophilic surface: 41.299

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

MMs02303123
NCID-ZINC01667014