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ACDBLOCKS-ZINC03734602

MMsINC code: MMs00001578

Type: Tautomer
Formula: C₁₀H₂₁N

SMILES:

N1CCCCC1CC(C)(C)C

InChI:

InChI=1/C10H21N/c1-10(2,3)8-9-6-4-5-7-11-9/h9,11H,4-8H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5425 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.285 g/mol	logS: -2.18627	SlogP: 2.5647	Reactive groups: 0

Topological Properties
Globularity: 0.169417	Sterimol/B1: 1.969	Sterimol/B2: 3.58578	Sterimol/B3: 4.1417
Sterimol/B4: 4.72652	Sterimol/L: 11.3037

Surface and Volume Properties
Accessible surface: 371.907	Positive charged surface: 293.801	Negative charged surface: 78.1068	Volume: 185.75
Hydrophobic surface: 316.735	Hydrophilic surface: 55.172

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:

MMs00001577
ACDBLOCKS-ZINC03734602