MMsINC Database Search


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MMsINC code: MMs02668257

Type: Ionized
Formula: C₁₄H₂₂N₂+2

SMILES:

[NH+]12CC[N+](CC1)(CC2)Cc1ccc(cc1)C

InChI:

InChI=1/C14H21N2/c1-13-2-4-14(5-3-13)12-16-9-6-15(7-10-16)8-11-16/h2-5H,6-12H2,1H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.112 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.77105	SlogP: 0.49032	Reactive groups: 0

Topological Properties
Globularity: 0.152123	Sterimol/B1: 3.08247	Sterimol/B2: 3.64114	Sterimol/B3: 3.65517
Sterimol/B4: 4.43106	Sterimol/L: 13.4195

Surface and Volume Properties
Accessible surface: 450.624	Positive charged surface: 371.654	Negative charged surface: 78.9706	Volume: 247.5
Hydrophobic surface: 385.673	Hydrophilic surface: 64.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02668256
PUBCHEM-ZINC00383286