MMsINC Database Search


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MMsINC code: MMs01534708

Type: Tautomer
Formula: C₁₄H₂₃N

SMILES:

NC(C(C)C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C14H23N/c1-10(2)9-12-5-7-13(8-6-12)14(15)11(3)4/h5-8,10-11,14H,9,15H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4954 kcal/mol

Physical Properties
Molecular Weight: 205.345 g/mol	logS: -3.80013	SlogP: 3.63637	Reactive groups: 0

Topological Properties
Globularity: 0.0865071	Sterimol/B1: 2.98727	Sterimol/B2: 3.24159	Sterimol/B3: 3.99574
Sterimol/B4: 4.0159	Sterimol/L: 14.5399

Surface and Volume Properties
Accessible surface: 454.304	Positive charged surface: 316.891	Negative charged surface: 137.413	Volume: 240.125
Hydrophobic surface: 333.367	Hydrophilic surface: 120.937

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

search links for this molecule:

Parent related molecule:

MMs01534707
ENAMINE-ZINC04207084