MMsINC Database Search


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MMsINC code: MMs01694638

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)CCNC(=O)C

InChI:

InChI=1/C18H18N4O2/c1-12(23)19-11-10-17(24)20-14-8-6-13(7-9-14)18-21-15-4-2-3-5-16(15)22-18/h2-9H,10-11H2,1H3,(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)=53.4085 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.75418	SlogP: 2.6946	Reactive groups: 0

Topological Properties
Globularity: 0.00848462	Sterimol/B1: 2.58156	Sterimol/B2: 3.02233	Sterimol/B3: 3.54342
Sterimol/B4: 5.39818	Sterimol/L: 21.5631

Surface and Volume Properties
Accessible surface: 605.433	Positive charged surface: 373.842	Negative charged surface: 231.591	Volume: 307.375
Hydrophobic surface: 470.047	Hydrophilic surface: 135.386

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.