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NCID-ZINC04900994

MMsINC code: MMs02415336

Type: Neutral
Formula: C₉H₁₇N

SMILES:

N(C(C)C)C1CCCC=C1

InChI:

InChI=1/C9H17N/c1-8(2)10-9-6-4-3-5-7-9/h4,6,8-10H,3,5,7H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.27994 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.242 g/mol	logS: -1.26547	SlogP: 2.0931	Reactive groups: 0

Topological Properties
Globularity: 0.115486	Sterimol/B1: 2.12143	Sterimol/B2: 2.46877	Sterimol/B3: 3.83871
Sterimol/B4: 5.04544	Sterimol/L: 11.0496

Surface and Volume Properties
Accessible surface: 361.271	Positive charged surface: 266.143	Negative charged surface: 95.1278	Volume: 166.875
Hydrophobic surface: 278.624	Hydrophilic surface: 82.647

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

MMs02415337
NCID-ZINC04900994