MMsINC Database Search


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MMsINC code: MMs00418276

Type: Neutral
Formula: C₁₁H₂₃N₃O

SMILES:

O=C(N1CCCCC1)CNCCN(C)C

InChI:

InChI=1/C11H23N3O/c1-13(2)9-6-12-10-11(15)14-7-4-3-5-8-14/h12H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7506 kcal/mol

Physical Properties
Molecular Weight: 213.325 g/mol	logS: -0.0761	SlogP: 0.1501	Reactive groups: 0

Topological Properties
Globularity: 0.0426481	Sterimol/B1: 2.55051	Sterimol/B2: 2.75671	Sterimol/B3: 3.95038
Sterimol/B4: 5.21526	Sterimol/L: 15.5589

Surface and Volume Properties
Accessible surface: 476.619	Positive charged surface: 420.39	Negative charged surface: 56.2283	Volume: 233
Hydrophobic surface: 423.167	Hydrophilic surface: 53.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00418277
ASINEX-ZINC04969284