MMsINC Database Search


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MMsINC code: MMs00052928

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

O(C)c1ccc(cc1)CC1CC[NH2+]C1

InChI:

InChI=1/C12H17NO/c1-14-12-4-2-10(3-5-12)8-11-6-7-13-9-11/h2-5,11,13H,6-9H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.96 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.63978	SlogP: 0.82097	Reactive groups: 0

Topological Properties
Globularity: 0.11422	Sterimol/B1: 2.8827	Sterimol/B2: 3.27704	Sterimol/B3: 4.24646
Sterimol/B4: 4.31157	Sterimol/L: 14.2937

Surface and Volume Properties
Accessible surface: 431.214	Positive charged surface: 353.954	Negative charged surface: 77.2596	Volume: 210.625
Hydrophobic surface: 360.133	Hydrophilic surface: 71.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00052927
APOLLO-ZINC02529104