MMsINC Database Search


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MMsINC code: MMs02857970

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

N(C(CC)C)CCc1ccccc1

InChI:

InChI=1/C12H19N/c1-3-11(2)13-10-9-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2583 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -2.04304	SlogP: 2.61717	Reactive groups: 0

Topological Properties
Globularity: 0.0651389	Sterimol/B1: 2.03747	Sterimol/B2: 2.79888	Sterimol/B3: 3.4726
Sterimol/B4: 5.63655	Sterimol/L: 13.4684

Surface and Volume Properties
Accessible surface: 434.913	Positive charged surface: 290.634	Negative charged surface: 144.278	Volume: 211.375
Hydrophobic surface: 384.272	Hydrophilic surface: 50.641

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

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Ions/Tautomers related molecules

MMs02857971
PUBCHEM-ZINC02027698