MMsINC Database Search


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MMsINC code: MMs02263305

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5882 kcal/mol

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

Topological Properties
Globularity: 0.209069	Sterimol/B1: 2.16242	Sterimol/B2: 2.45569	Sterimol/B3: 4.94929
Sterimol/B4: 6.8624	Sterimol/L: 12.0954

Surface and Volume Properties
Accessible surface: 456.111	Positive charged surface: 332.681	Negative charged surface: 123.429	Volume: 245.625
Hydrophobic surface: 392.748	Hydrophilic surface: 63.363

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:

MMs02263304
NCID-ZINC01613128