MMsINC Database Search


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MMsINC code: MMs00397696

Type: Neutral
Formula: C₁₄H₂₇N₃O

SMILES:

O=C(NC1CCCCC1)C(N1CCN(CC1)C)C

InChI:

InChI=1/C14H27N3O/c1-12(17-10-8-16(2)9-11-17)14(18)15-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7762 kcal/mol

Physical Properties
Molecular Weight: 253.39 g/mol	logS: -1.50608	SlogP: 1.0712	Reactive groups: 0

Topological Properties
Globularity: 0.0755939	Sterimol/B1: 1.99848	Sterimol/B2: 2.30905	Sterimol/B3: 5.14968
Sterimol/B4: 5.18729	Sterimol/L: 16.1929

Surface and Volume Properties
Accessible surface: 512.561	Positive charged surface: 439.985	Negative charged surface: 72.576	Volume: 274.75
Hydrophobic surface: 458.38	Hydrophilic surface: 54.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00397697
ASINEX-ZINC04895328