MMsINC Database Search


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MMsINC code: MMs03018048

Type: Neutral
Formula: C₁₁H₂₄N₄O₃

SMILES:

OCC(NC(=O)C(NC(=O)CN)C)CCCCN

InChI:

InChI=1/C11H24N4O3/c1-8(14-10(17)6-13)11(18)15-9(7-16)4-2-3-5-12/h8-9,16H,2-7,12-13H2,1H3,(H,14,17)(H,15,18)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6076 kcal/mol

Physical Properties
Molecular Weight: 260.338 g/mol	logS: -0.04838	SlogP: -1.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0747992	Sterimol/B1: 2.09818	Sterimol/B2: 4.85274	Sterimol/B3: 5.03602
Sterimol/B4: 5.90208	Sterimol/L: 16.2032

Surface and Volume Properties
Accessible surface: 551.957	Positive charged surface: 443.192	Negative charged surface: 108.765	Volume: 263.5
Hydrophobic surface: 281.044	Hydrophilic surface: 270.913

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

MMs03018049
PUBCHEM-ZINC03591090