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MMsINC code: MMs03133592

Type: Neutral
Formula: C₁₂H₂₅N₃O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCCCN)CC(C)C

InChI:

InChI=1/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0029 kcal/mol

Physical Properties
Molecular Weight: 259.35 g/mol	logS: -1.3064	SlogP: 0.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0746018	Sterimol/B1: 1.969	Sterimol/B2: 3.55341	Sterimol/B3: 4.73276
Sterimol/B4: 6.88234	Sterimol/L: 14.9709

Surface and Volume Properties
Accessible surface: 540.469	Positive charged surface: 400.76	Negative charged surface: 139.709	Volume: 267.5
Hydrophobic surface: 264.368	Hydrophilic surface: 276.101

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03133593
PUBCHEM-ZINC04556679