MMsINC Database Search


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MMsINC code: MMs02248822

Type: Ionized
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+]1CCNC(C1(C)C)c1ccccc1

InChI:

InChI=1/C12H18N2/c1-12(2)11(13-8-9-14-12)10-6-4-3-5-7-10/h3-7,11,13-14H,8-9H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5056 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.67119	SlogP: 0.7684	Reactive groups: 0

Topological Properties
Globularity: 0.240757	Sterimol/B1: 2.23062	Sterimol/B2: 3.37474	Sterimol/B3: 3.93329
Sterimol/B4: 6.42071	Sterimol/L: 12.1855

Surface and Volume Properties
Accessible surface: 412.818	Positive charged surface: 308.852	Negative charged surface: 103.967	Volume: 214.125
Hydrophobic surface: 328.951	Hydrophilic surface: 83.867

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02248820
NCID-ZINC01594481