MMsINC Database Search


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MMsINC code: MMs01835534

Type: Neutral
Formula: C₁₂H₂₂N₄O₂

SMILES:

O=C1NCCNC1CC(=O)N1CCN(CC1)CC

InChI:

InChI=1/C12H22N4O2/c1-2-15-5-7-16(8-6-15)11(17)9-10-12(18)14-4-3-13-10/h10,13H,2-9H2,1H3,(H,14,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4606 kcal/mol

Physical Properties
Molecular Weight: 254.334 g/mol	logS: -0.00133	SlogP: -1.3714	Reactive groups: 0

Topological Properties
Globularity: 0.0457713	Sterimol/B1: 2.9516	Sterimol/B2: 2.96473	Sterimol/B3: 3.37653
Sterimol/B4: 5.26088	Sterimol/L: 16.0871

Surface and Volume Properties
Accessible surface: 492.155	Positive charged surface: 411.843	Negative charged surface: 80.3116	Volume: 251.25
Hydrophobic surface: 355.562	Hydrophilic surface: 136.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01835535
IBS-ZINC02334659