MMsINC Database Search


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MMsINC code: MMs02229299

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C1NC(c2c(C1)cccc2)c1ccc(NC(=O)CNC)cc1

InChI:

InChI=1/C18H19N3O2/c1-19-11-17(23)20-14-8-6-12(7-9-14)18-15-5-3-2-4-13(15)10-16(22)21-18/h2-9,18-19H,10-11H2,1H3,(H,20,23)(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2549 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.45181	SlogP: 1.70167	Reactive groups: 0

Topological Properties
Globularity: 0.0709392	Sterimol/B1: 3.34123	Sterimol/B2: 3.93488	Sterimol/B3: 4.89209
Sterimol/B4: 5.49536	Sterimol/L: 16.9564

Surface and Volume Properties
Accessible surface: 565.319	Positive charged surface: 381.028	Negative charged surface: 184.291	Volume: 302.5
Hydrophobic surface: 423.688	Hydrophilic surface: 141.631

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.