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NCID-ZINC01664394

MMsINC code: MMs02300648

Type: Tautomer
Formula: C₈H₁₅N

SMILES:

NC1C2CC(CC2)C1C

InChI:

InChI=1/C8H15N/c1-5-6-2-3-7(4-6)8(5)9/h5-8H,2-4,9H2,1H3/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9515 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 125.215 g/mol	logS: -1.05454	SlogP: 1.3797	Reactive groups: 0

Topological Properties
Globularity: 0.43643	Sterimol/B1: 3.32209	Sterimol/B2: 3.43645	Sterimol/B3: 3.53683
Sterimol/B4: 4.62826	Sterimol/L: 8.87777

Surface and Volume Properties
Accessible surface: 313.515	Positive charged surface: 249.087	Negative charged surface: 64.4278	Volume: 145
Hydrophobic surface: 240.605	Hydrophilic surface: 72.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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:

MMs02300647
NCID-ZINC01664394