MMsINC Database Search


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MMsINC code: MMs02178593

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

O=C(NCCc1cc(ccc1)CCNC(=O)N)N

InChI:

InChI=1/C12H18N4O2/c13-11(17)15-6-4-9-2-1-3-10(8-9)5-7-16-12(14)18/h1-3,8H,4-7H2,(H3,13,15,17)(H3,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.7719 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -1.6945	SlogP: 0.10814	Reactive groups: 0

Topological Properties
Globularity: 0.0582113	Sterimol/B1: 2.351	Sterimol/B2: 2.4111	Sterimol/B3: 4.14123
Sterimol/B4: 7.43405	Sterimol/L: 15.818

Surface and Volume Properties
Accessible surface: 516.34	Positive charged surface: 358.259	Negative charged surface: 158.081	Volume: 243.75
Hydrophobic surface: 247.704	Hydrophilic surface: 268.636

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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: no related molecules available.