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ENAMINE-ZINC03621803

MMsINC code: MMs01526324

Type: Tautomer
Formula: C₁₀H₁₅N

SMILES:

NCC(CC)c1ccccc1

InChI:

InChI=1/C10H15N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2,8,11H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5698 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -1.82826	SlogP: 2.1389	Reactive groups: 0

Topological Properties
Globularity: 0.245472	Sterimol/B1: 2.17997	Sterimol/B2: 3.29554	Sterimol/B3: 3.99528
Sterimol/B4: 5.95401	Sterimol/L: 10.8566

Surface and Volume Properties
Accessible surface: 366.944	Positive charged surface: 250.785	Negative charged surface: 116.16	Volume: 173.875
Hydrophobic surface: 286.575	Hydrophilic surface: 80.369

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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Parent related molecule:

MMs01526323
ENAMINE-ZINC03621803