MMsINC Database Search


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MMsINC code: MMs00530610

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1N1CCN(CC1)CC(=O)N

InChI:

InChI=1/C18H24N4O3/c19-16(23)13-20-8-10-21(11-9-20)15-12-17(24)22(18(15)25)7-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H2,19,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6165 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -2.12774	SlogP: -0.54053	Reactive groups: 0

Topological Properties
Globularity: 0.0996681	Sterimol/B1: 3.36882	Sterimol/B2: 3.77791	Sterimol/B3: 4.0564
Sterimol/B4: 7.87957	Sterimol/L: 16.1213

Surface and Volume Properties
Accessible surface: 597.277	Positive charged surface: 406.274	Negative charged surface: 191.003	Volume: 332
Hydrophobic surface: 426.18	Hydrophilic surface: 171.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00530611
CHEMBLOCK-ZINC02214840