MMsINC Database Search


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MMsINC code: MMs02289050

Type: Neutral
Formula: C₁₄H₂₀N+

SMILES:

[N+]12(CCC(CC1)CC2)Cc1ccccc1

InChI:

InChI=1/C14H20N/c1-2-4-14(5-3-1)12-15-9-6-13(7-10-15)8-11-15/h1-5,13H,6-12H2/q+1/t13-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7236 kcal/mol

Physical Properties
Molecular Weight: 202.321 g/mol	logS: -2.10527	SlogP: 3.0835	Reactive groups: 0

Topological Properties
Globularity: 0.229053	Sterimol/B1: 3.11682	Sterimol/B2: 3.62899	Sterimol/B3: 3.63101
Sterimol/B4: 4.28904	Sterimol/L: 11.754

Surface and Volume Properties
Accessible surface: 407.77	Positive charged surface: 301.782	Negative charged surface: 105.988	Volume: 222.625
Hydrophobic surface: 390.111	Hydrophilic surface: 17.659

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: no related molecules available.