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NCID-ZINC01634321

MMsINC code: MMs02278375

Type: Neutral
Formula: C₉H₂₁N

SMILES:

N(C(CCCC(C)C)C)C

InChI:

InChI=1/C9H21N/c1-8(2)6-5-7-9(3)10-4/h8-10H,5-7H2,1-4H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.84224 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 143.274 g/mol	logS: -2.27455	SlogP: 2.4206	Reactive groups: 0

Topological Properties
Globularity: 0.0737936	Sterimol/B1: 2.55406	Sterimol/B2: 2.67089	Sterimol/B3: 3.31321
Sterimol/B4: 5.28549	Sterimol/L: 12.1736

Surface and Volume Properties
Accessible surface: 398.241	Positive charged surface: 328.67	Negative charged surface: 69.5706	Volume: 184.5
Hydrophobic surface: 319.104	Hydrophilic surface: 79.137

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

MMs02278376
NCID-ZINC01634321