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NCID-ZINC01636535

MMsINC code: MMs02279861

Type: Neutral
Formula: C₉H₂₁N₃

SMILES:

N(CCCCN1CC1)CCCN

InChI:

InChI=1/C9H21N3/c10-4-3-6-11-5-1-2-7-12-8-9-12/h11H,1-10H2

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.57624 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.288 g/mol	logS: 0.29912	SlogP: 0.0206	Reactive groups: 1

Topological Properties
Globularity: 0.0341055	Sterimol/B1: 2.4646	Sterimol/B2: 2.55834	Sterimol/B3: 3.30335
Sterimol/B4: 3.59001	Sterimol/L: 16.7052

Surface and Volume Properties
Accessible surface: 453.477	Positive charged surface: 368.673	Negative charged surface: 84.8035	Volume: 201.25
Hydrophobic surface: 359.545	Hydrophilic surface: 93.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02279862
NCID-ZINC01636535