MMsINC Database Search


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MMsINC code: MMs02379413

Type: Neutral
Formula: C₁₄H₂₄N+

SMILES:

[NH+](CC1(C)C(=C)C(=CC(C)=C1C)C)(C)C

InChI:

InChI=1/C14H23N/c1-10-8-11(2)13(4)14(5,12(10)3)9-15(6)7/h8H,3,9H2,1-2,4-7H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1637 kcal/mol

Physical Properties
Molecular Weight: 206.353 g/mol	logS: -2.39324	SlogP: 1.9897	Reactive groups: 0

Topological Properties
Globularity: 0.299893	Sterimol/B1: 1.98227	Sterimol/B2: 4.04788	Sterimol/B3: 4.10915
Sterimol/B4: 7.81981	Sterimol/L: 11.7432

Surface and Volume Properties
Accessible surface: 443.782	Positive charged surface: 337.155	Negative charged surface: 106.628	Volume: 251.625
Hydrophobic surface: 365.745	Hydrophilic surface: 78.037

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

MMs02379414
NCID-ZINC02043718