MMsINC Database Search


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MMsINC code: MMs02263299

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OC1CCCCC1[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-11(12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)16/h2-4,7-8,11,13-16H,5-6,9-10H2,1H3/p+1/t11-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5881 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.18158	SlogP: 1.71	Reactive groups: 0

Topological Properties
Globularity: 0.208963	Sterimol/B1: 2.16223	Sterimol/B2: 2.45382	Sterimol/B3: 4.94879
Sterimol/B4: 6.86431	Sterimol/L: 12.0971

Surface and Volume Properties
Accessible surface: 460.125	Positive charged surface: 333.624	Negative charged surface: 126.501	Volume: 245.5
Hydrophobic surface: 394.782	Hydrophilic surface: 65.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02263298
NCID-ZINC01613125