MMsINC Database Search


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MMsINC code: MMs00418402

Type: Neutral
Formula: C₁₃H₂₇N₃O

SMILES:

O=C(N1CCCCC1C)CNCCCN(C)C

InChI:

InChI=1/C13H27N3O/c1-12-7-4-5-10-16(12)13(17)11-14-8-6-9-15(2)3/h12,14H,4-11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8784 kcal/mol

Physical Properties
Molecular Weight: 241.379 g/mol	logS: -0.60508	SlogP: 0.9287	Reactive groups: 0

Topological Properties
Globularity: 0.0323731	Sterimol/B1: 2.13321	Sterimol/B2: 2.88494	Sterimol/B3: 3.4743
Sterimol/B4: 6.75109	Sterimol/L: 16.8764

Surface and Volume Properties
Accessible surface: 526.746	Positive charged surface: 467.588	Negative charged surface: 59.1579	Volume: 265.375
Hydrophobic surface: 469.678	Hydrophilic surface: 57.068

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

MMs00418403
ASINEX-ZINC04969382