MMsINC Database Search


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MMsINC code: MMs00531588

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(NCC(=O)NCCc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C18H18N4O2/c23-17(12-20-18(24)13-6-2-1-3-7-13)19-11-10-16-21-14-8-4-5-9-15(14)22-16/h1-9H,10-12H2,(H,19,23)(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1361 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.78447	SlogP: 1.65157	Reactive groups: 0

Topological Properties
Globularity: 0.0164863	Sterimol/B1: 2.96362	Sterimol/B2: 3.00636	Sterimol/B3: 3.58456
Sterimol/B4: 5.61215	Sterimol/L: 21.0973

Surface and Volume Properties
Accessible surface: 615.369	Positive charged surface: 376.836	Negative charged surface: 238.533	Volume: 308.625
Hydrophobic surface: 473.858	Hydrophilic surface: 141.511

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