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NCID-ZINC01692483

MMsINC code: MMs02324180

Type: Neutral
Formula: C₁₀H₁₆N+

SMILES:

[NH3+]Cc1cc(C)c(cc1C)C

InChI:

InChI=1/C10H15N/c1-7-4-9(3)10(6-11)5-8(7)2/h4-5H,6,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2388 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -2.44717	SlogP: 1.62016	Reactive groups: 0

Topological Properties
Globularity: 0.0809848	Sterimol/B1: 2.44533	Sterimol/B2: 2.96283	Sterimol/B3: 3.52559
Sterimol/B4: 5.39399	Sterimol/L: 10.4667

Surface and Volume Properties
Accessible surface: 373.189	Positive charged surface: 267.946	Negative charged surface: 105.244	Volume: 177.375
Hydrophobic surface: 298.24	Hydrophilic surface: 74.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02324181
NCID-ZINC01692483