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MMsINC code: MMs02520975

Type: Neutral
Formula: C₁₃H₂₅N₃O

SMILES:

O=C(N1CCC(N2CCN(CC2)CC)CC1)C

InChI:

InChI=1/C13H25N3O/c1-3-14-8-10-16(11-9-14)13-4-6-15(7-5-13)12(2)17/h13H,3-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1475 kcal/mol

Physical Properties
Molecular Weight: 239.363 g/mol	logS: -0.48869	SlogP: 0.6348	Reactive groups: 0

Topological Properties
Globularity: 0.119335	Sterimol/B1: 2.5428	Sterimol/B2: 3.48032	Sterimol/B3: 3.56064
Sterimol/B4: 5.46213	Sterimol/L: 15.0097

Surface and Volume Properties
Accessible surface: 480.361	Positive charged surface: 394.176	Negative charged surface: 86.1853	Volume: 254.875
Hydrophobic surface: 414.496	Hydrophilic surface: 65.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02520976
NIH-ZINC00276856